H-Pro-Ala-Asn-Leu-Pro-Trp-Gly-Ser-Ser-Asn-Val-OH
PubChem CID: 101594430
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 474.0 |
| Hydrogen Bond Donor Count | 16.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC(C)CCC(C)C1CCCC1C(C)CCCC1CCC2CCCCC21)CCC(C)C1CCCC1 |
| Np Classifier Class | Linear peptides |
| Deep Smiles | OC[C@@H]C=O)N[C@H]C=O)N[C@H]C=O)N[C@H]C=O)O))CC)C)))))CC=O)N))))))CO)))))NC=O)CNC=O)[C@H]Ccc[nH]cc5cccc6))))))))))NC=O)[C@@H]CCCN5C=O)[C@@H]NC=O)[C@@H]NC=O)[C@@H]NC=O)[C@@H]CCCN5)))))))C))))CC=O)N))))))CCC)C |
| Heavy Atom Count | 81.0 |
| Classyfire Class | Polypeptides |
| Scaffold Graph Node Level | OC(CNC(O)CNC(O)C1CCCN1)NCC(O)N1CCCC1C(O)NCCC1CNC2CCCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2310.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid |
| Veber Rule | False |
| Classyfire Superclass | Organic Polymers |
| Xlogp | -6.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C51H76N14O16 |
| Scaffold Graph Node Bond Level | O=C(CNC(=O)CNC(=O)C1CCCN1)NCC(=O)N1CCCC1C(=O)NCCc1c[nH]c2ccccc12 |
| Inchi Key | KGDYXGWOWUNPTR-LUTHQIGCSA-N |
| Rotatable Bond Count | 31.0 |
| Synonyms | yg-3 |
| Functional Groups | CC(=O)NC, CC(=O)O, CC(N)=O, CN(C)C(C)=O, CNC, CNC(C)=O, CO, c[nH]c |
| Compound Name | H-Pro-Ala-Asn-Leu-Pro-Trp-Gly-Ser-Ser-Asn-Val-OH |
| Exact Mass | 1140.56 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1140.56 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 1141.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C51H76N14O16/c1-24(2)16-34(62-45(74)32(18-38(52)68)59-42(71)26(5)57-44(73)30-12-8-14-54-30)50(79)65-15-9-13-37(65)49(78)61-31(17-27-20-55-29-11-7-6-10-28(27)29)43(72)56-21-40(70)58-35(22-66)47(76)63-36(23-67)48(77)60-33(19-39(53)69)46(75)64-41(25(3)4)51(80)81/h6-7,10-11,20,24-26,30-37,41,54-55,66-67H,8-9,12-19,21-23H2,1-5H3,(H2,52,68)(H2,53,69)(H,56,72)(H,57,73)(H,58,70)(H,59,71)(H,60,77)(H,61,78)(H,62,74)(H,63,76)(H,64,75)(H,80,81)/t26-,30-,31-,32-,33-,34-,35-,36-,37-,41-/m0/s1 |
| Smiles | C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@@H]4CCCN4 |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Oligopeptides |
- 1. Outgoing r'ship
FOUND_INto/from Yucca Gloriosa (Plant) Rel Props:Reference:ISBN:9788172363093