(3S,6R)-9-(diaminomethylideneamino)-3-[[(2S,5S)-5-(hexadecanoylamino)-6-hydroxy-2-[(1R)-1-hydroxyethyl]-4-oxohexanoyl]amino]-6-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-4-oxononanoic acid

C43H78N6O10 — CID 58538151

About (3S,6R)-9-(diaminomethylideneamino)-3-[[(2S,5S)-5-(hexadecanoylamino)-6-hydroxy-2-[(1R)-1-hydroxyethyl]-4-oxohexanoyl]amino]-6-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-4-oxononanoic acid

(3S,6R)-9-(diaminomethylideneamino)-3-[[(2S,5S)-5-(hexadecanoylamino)-6-hydroxy-2-[(1R)-1-hydroxyethyl]-4-oxohexanoyl]amino]-6-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-4-oxononanoic acid (PubChem CID 58538151) has the molecular formula C43H78N6O10 and a molecular weight of 839.13 g/mol. Its IUPAC name is (3S,6R)-9-(diaminomethylideneamino)-3-[[(2S,5S)-5-(hexadecanoylamino)-6-hydroxy-2-[(1R)-1-hydroxyethyl]-4-oxohexanoyl]amino]-6-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-4-oxononanoic acid.

Molecular Properties

• Compound Name: (3S,6R)-9-(diaminomethylideneamino)-3-[[(2S,5S)-5-(hexadecanoylamino)-6-hydroxy-2-[(1R)-1-hydroxyethyl]-4-oxohexanoyl]amino]-6-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-4-oxononanoic acid
• PubChem CID: 58538151
• Molecular Formula: C43H78N6O10
• Molecular Weight: 839.13 g/mol
• Exact Mass: 838.58
• IUPAC Name: (3S,6R)-9-(diaminomethylideneamino)-3-[[(2S,5S)-5-(hexadecanoylamino)-6-hydroxy-2-[(1R)-1-hydroxyethyl]-4-oxohexanoyl]amino]-6-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-4-oxononanoic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)CC(C(=O)N[C@@H](CC(=O)O)C(=O)CC(CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)CC)[C@@H](C)O
• InChI: InChI=1S/C43H78N6O10/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-22-39(55)47-35(28-50)38(54)26-32(30(5)51)42(59)49-34(27-40(56)57)37(53)25-31(21-20-23-46-43(44)45)41(58)48-33(24-29(3)4)36(52)7-2/h29-35,50-51H,6-28H2,1-5H3,(H,47,55)(H,48,58)(H,49,59)(H,56,57)(H4,44,45,46)/t30-,31?,32?,33+,34+,35+/m1/s1
• InChIKey: SHAXTHBLRMJTGN-AYEOQHDDSA-N
• XLogP: 4.00
• TPSA: 280.67 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 37
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.13
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

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 (3S,6R)-9-(diaminomethylideneamino)-3-[[(2S,5S)-5-(hexadecanoylamino)-6-hydroxy-2-[(1R)-1-hydroxyethyl]-4-oxohexanoyl]amino]-6-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-4-oxononanoic acid?

The IUPAC name of (3S,6R)-9-(diaminomethylideneamino)-3-[[(2S,5S)-5-(hexadecanoylamino)-6-hydroxy-2-[(1R)-1-hydroxyethyl]-4-oxohexanoyl]amino]-6-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-4-oxononanoic acid (CID 58538151) is (3S,6R)-9-(diaminomethylideneamino)-3-[[(2S,5S)-5-(hexadecanoylamino)-6-hydroxy-2-[(1R)-1-hydroxyethyl]-4-oxohexanoyl]amino]-6-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-4-oxononanoic acid.

What is the SMILES notation for (3S,6R)-9-(diaminomethylideneamino)-3-[[(2S,5S)-5-(hexadecanoylamino)-6-hydroxy-2-[(1R)-1-hydroxyethyl]-4-oxohexanoyl]amino]-6-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-4-oxononanoic acid?

The canonical SMILES for (3S,6R)-9-(diaminomethylideneamino)-3-[[(2S,5S)-5-(hexadecanoylamino)-6-hydroxy-2-[(1R)-1-hydroxyethyl]-4-oxohexanoyl]amino]-6-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-4-oxononanoic acid is CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)CC(C(=O)N[C@@H](CC(=O)O)C(=O)CC(CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)CC)[C@@H](C)O.

What is the InChIKey of (3S,6R)-9-(diaminomethylideneamino)-3-[[(2S,5S)-5-(hexadecanoylamino)-6-hydroxy-2-[(1R)-1-hydroxyethyl]-4-oxohexanoyl]amino]-6-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-4-oxononanoic acid?

The InChIKey is SHAXTHBLRMJTGN-AYEOQHDDSA-N. The full InChI is InChI=1S/C43H78N6O10/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-22-39(55)47-35(28-50)38(54)26-32(30(5)51)42(59)49-34(27-40(56)57)37(53)25-31(21-20-23-46-43(44)45)41(58)48-33(24-29(3)4)36(52)7-2/h29-35,50-51H,6-28H2,1-5H3,(H,47,55)(H,48,58)(H,49,59)(H,56,57)(H4,44,45,46)/t30-,31?,32?,33+,34+,35+/m1/s1.

What are the key properties of (3S,6R)-9-(diaminomethylideneamino)-3-[[(2S,5S)-5-(hexadecanoylamino)-6-hydroxy-2-[(1R)-1-hydroxyethyl]-4-oxohexanoyl]amino]-6-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-4-oxononanoic acid?

(3S,6R)-9-(diaminomethylideneamino)-3-[[(2S,5S)-5-(hexadecanoylamino)-6-hydroxy-2-[(1R)-1-hydroxyethyl]-4-oxohexanoyl]amino]-6-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-4-oxononanoic acid has a molecular weight of 839.13 g/mol, XLogP of 4.00, 37 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R)-9-(diaminomethylideneamino)-3-[[(2S,5S)-5-(hexadecanoylamino)-6-hydroxy-2-[(1R)-1-hydroxyethyl]-4-oxohexanoyl]amino]-6-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-4-oxononanoic acid is sourced from PubChem (CID 58538151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).