6-[[2-[4-(diaminomethylideneamino)butylcarbamoyl]-5-heptanoyloxy-1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C42H66N6O14 — CID 146684796

About 6-[[2-[4-(diaminomethylideneamino)butylcarbamoyl]-5-heptanoyloxy-1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[[2-[4-(diaminomethylideneamino)butylcarbamoyl]-5-heptanoyloxy-1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 146684796) has the molecular formula C42H66N6O14 and a molecular weight of 879.02 g/mol. Its IUPAC name is 6-[[2-[4-(diaminomethylideneamino)butylcarbamoyl]-5-heptanoyloxy-1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[2-[4-(diaminomethylideneamino)butylcarbamoyl]-5-heptanoyloxy-1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 146684796
• Molecular Formula: C42H66N6O14
• Molecular Weight: 879.02 g/mol
• Exact Mass: 878.46
• IUPAC Name: 6-[[2-[4-(diaminomethylideneamino)butylcarbamoyl]-5-heptanoyloxy-1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CCCCCCC(=O)OC1CC2CC(C(=O)NCCCCN=C(N)N)N(C(=O)C(CC(C)C)NC(=O)C(O)Cc3ccc(O)cc3)C2CC1OC1OC(C(=O)O)C(O)C(O)C1O
• InChI: InChI=1S/C42H66N6O14/c1-4-5-6-7-10-32(51)60-30-20-24-19-28(37(55)45-15-8-9-16-46-42(43)44)48(27(24)21-31(30)61-41-35(54)33(52)34(53)36(62-41)40(58)59)39(57)26(17-22(2)3)47-38(56)29(50)18-23-11-13-25(49)14-12-23/h11-14,22,24,26-31,33-36,41,49-50,52-54H,4-10,15-21H2,1-3H3,(H,45,55)(H,47,56)(H,58,59)(H4,43,44,46)
• InChIKey: IRHFUEWZMRVLLZ-UHFFFAOYSA-N
• XLogP: -0.46
• TPSA: 326.12 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.02
LogP ≤ 5	-0.46
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

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 6-[[2-[4-(diaminomethylideneamino)butylcarbamoyl]-5-heptanoyloxy-1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[[2-[4-(diaminomethylideneamino)butylcarbamoyl]-5-heptanoyloxy-1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 146684796) is 6-[[2-[4-(diaminomethylideneamino)butylcarbamoyl]-5-heptanoyloxy-1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[[2-[4-(diaminomethylideneamino)butylcarbamoyl]-5-heptanoyloxy-1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[[2-[4-(diaminomethylideneamino)butylcarbamoyl]-5-heptanoyloxy-1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CCCCCCC(=O)OC1CC2CC(C(=O)NCCCCN=C(N)N)N(C(=O)C(CC(C)C)NC(=O)C(O)Cc3ccc(O)cc3)C2CC1OC1OC(C(=O)O)C(O)C(O)C1O.

What is the InChIKey of 6-[[2-[4-(diaminomethylideneamino)butylcarbamoyl]-5-heptanoyloxy-1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is IRHFUEWZMRVLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H66N6O14/c1-4-5-6-7-10-32(51)60-30-20-24-19-28(37(55)45-15-8-9-16-46-42(43)44)48(27(24)21-31(30)61-41-35(54)33(52)34(53)36(62-41)40(58)59)39(57)26(17-22(2)3)47-38(56)29(50)18-23-11-13-25(49)14-12-23/h11-14,22,24,26-31,33-36,41,49-50,52-54H,4-10,15-21H2,1-3H3,(H,45,55)(H,47,56)(H,58,59)(H4,43,44,46).

What are the key properties of 6-[[2-[4-(diaminomethylideneamino)butylcarbamoyl]-5-heptanoyloxy-1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

6-[[2-[4-(diaminomethylideneamino)butylcarbamoyl]-5-heptanoyloxy-1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 879.02 g/mol, XLogP of -0.46, 22 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-[4-(diaminomethylideneamino)butylcarbamoyl]-5-heptanoyloxy-1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 146684796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).