(2S,3aS,6R,7aS)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

C33H44N6O8 — CID 11721601

IUPAC(2S,3aS,6R,7aS)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESNC(N)=NCCC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1C(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](O)Cc1ccc(O)cc1
InChIInChI=1S/C33H44N6O8/c34-33(35)36-13-1-2-22(18-40)37-30(45)28-16-21-7-12-25(43)17-27(21)39(28)32(47)26(14-19-3-8-23(41)9-4-19)38-31(46)29(44)15-20-5-10-24(42)11-6-20/h3-6,8-11,18,21-22,25-29,41-44H,1-2,7,12-17H2,(H,37,45)(H,38,46)(H4,34,35,36)/t21-,22-,25+,26+,27-,28-,29+/m0/s1
InChIKeyKSSSIGASOVFYKD-WILFWELSSA-N
MW652.75 g/mol
LogP-0.40
Rot. Bonds14

About (2S,3aS,6R,7aS)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

(2S,3aS,6R,7aS)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 11721601) has the molecular formula C33H44N6O8 and a molecular weight of 652.75 g/mol. Its IUPAC name is (2S,3aS,6R,7aS)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

Molecular Properties

Compound Name(2S,3aS,6R,7aS)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
PubChem CID11721601
Molecular FormulaC33H44N6O8
Molecular Weight652.75 g/mol
Exact Mass652.32
IUPAC Name(2S,3aS,6R,7aS)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESNC(N)=NCCC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1C(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](O)Cc1ccc(O)cc1
InChIInChI=1S/C33H44N6O8/c34-33(35)36-13-1-2-22(18-40)37-30(45)28-16-21-7-12-25(43)17-27(21)39(28)32(47)26(14-19-3-8-23(41)9-4-19)38-31(46)29(44)15-20-5-10-24(42)11-6-20/h3-6,8-11,18,21-22,25-29,41-44H,1-2,7,12-17H2,(H,37,45)(H,38,46)(H4,34,35,36)/t21-,22-,25+,26+,27-,28-,29+/m0/s1
InChIKeyKSSSIGASOVFYKD-WILFWELSSA-N
XLogP-0.40
TPSA240.90 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.75
LogP ≤ 5-0.40
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S,3aS,6R,7aS)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide with MolForge

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Related Compounds

(3aS,7aS)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 163194731
(3S)-3-[[(2S,3aS,6R,7aS)-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-6-(diaminomethylideneamino)hexanoic acid
CID 101408545
(2S,3aS,6R,7aS)-N-[(2S)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-6-hydroxy-1-[(2R,3R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 163105367
(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]pyrrolidine-2-carboxamide
CID 162816481
(2R,3aR,6R,7aR)-6-hydroxy-1-[(2R)-2-[[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 11762312
(2S,3aS,6S,7aS)-N-[(2S)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-2-carboxamide
CID 24886223
1-[2-[[3-(3-bromo-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-4-methylpentanoyl]-N-[4-(diaminomethylideneamino)butyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 78160240
N-[4-[carbamimidoyl(3-methylbut-2-enyl)amino]butyl]-6-hydroxy-1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 163172146
N-[5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-1-[(2S)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]pyrrolidine-2-carboxamide
CID 163194735
[2-[4-(diaminomethylideneamino)butylcarbamoyl]-1-[(2R,3R)-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl] hydrogen sulfate
CID 10055080
[(2S,3aS,6R,7aS)-2-[4-(diaminomethylideneamino)butylcarbamoyl]-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl] hydrogen sulfate
CID 101239377
(3aS,7aS)-N-[5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1-[(2S)-3-(4-hydroxyphenyl)-2-(octanoylamino)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 163187799

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,6R,7aS)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The IUPAC name of (2S,3aS,6R,7aS)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 11721601) is (2S,3aS,6R,7aS)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.
What is the SMILES notation for (2S,3aS,6R,7aS)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The canonical SMILES for (2S,3aS,6R,7aS)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is NC(N)=NCCC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1C(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](O)Cc1ccc(O)cc1.
What is the InChIKey of (2S,3aS,6R,7aS)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The InChIKey is KSSSIGASOVFYKD-WILFWELSSA-N. The full InChI is InChI=1S/C33H44N6O8/c34-33(35)36-13-1-2-22(18-40)37-30(45)28-16-21-7-12-25(43)17-27(21)39(28)32(47)26(14-19-3-8-23(41)9-4-19)38-31(46)29(44)15-20-5-10-24(42)11-6-20/h3-6,8-11,18,21-22,25-29,41-44H,1-2,7,12-17H2,(H,37,45)(H,38,46)(H4,34,35,36)/t21-,22-,25+,26+,27-,28-,29+/m0/s1.
What are the key properties of (2S,3aS,6R,7aS)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
(2S,3aS,6R,7aS)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 652.75 g/mol, XLogP of -0.40, 14 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,6R,7aS)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 11721601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).