(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

C37H60N6O10 — CID 163187799

About (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

(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 (PubChem CID 163187799) has the molecular formula C37H60N6O10 and a molecular weight of 748.92 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 163187799
• Molecular Formula: C37H60N6O10
• Molecular Weight: 748.92 g/mol
• Exact Mass: 748.44
• IUPAC Name: (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
• SMILES: CCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1C(C(=O)NC(CO)CCCN=C(N)N)C[C@@H]2CCC(OC3OC(CO)C(O)C3O)C[C@@H]21
• InChI: InChI=1S/C37H60N6O10/c1-2-3-4-5-6-9-31(47)42-27(17-22-10-13-25(46)14-11-22)35(51)43-28-19-26(52-36-33(49)32(48)30(21-45)53-36)15-12-23(28)18-29(43)34(50)41-24(20-44)8-7-16-40-37(38)39/h10-11,13-14,23-24,26-30,32-33,36,44-46,48-49H,2-9,12,15-21H2,1H3,(H,41,50)(H,42,47)(H4,38,39,40)/t23-,24?,26?,27-,28-,29?,30?,32?,33?,36?/m0/s1
• InChIKey: CPAIOLGWYVYZPF-CPJHNRTDSA-N
• XLogP: -0.10
• TPSA: 262.52 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	748.92
LogP ≤ 5	-0.10
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1C(C(=O)NC(CO)CCCN=C(N)N)C[C@@H]2CCC(OC3OC(CO)C(O)C3O)C[C@@H]21.

What is the InChIKey of (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?

The InChIKey is CPAIOLGWYVYZPF-CPJHNRTDSA-N. The full InChI is InChI=1S/C37H60N6O10/c1-2-3-4-5-6-9-31(47)42-27(17-22-10-13-25(46)14-11-22)35(51)43-28-19-26(52-36-33(49)32(48)30(21-45)53-36)15-12-23(28)18-29(43)34(50)41-24(20-44)8-7-16-40-37(38)39/h10-11,13-14,23-24,26-30,32-33,36,44-46,48-49H,2-9,12,15-21H2,1H3,(H,41,50)(H,42,47)(H4,38,39,40)/t23-,24?,26?,27-,28-,29?,30?,32?,33?,36?/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 748.92 g/mol, XLogP of -0.10, 20 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 163187799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).