1-[(4S,9R)-10-(carbamoylamino)-1-(diaminomethylideneamino)-9-methyl-7-oxodecan-4-yl]-3-[(2R,7S)-10-(diaminomethylideneamino)-2,7-dimethyl-4-oxodecyl]urea

C27H54N10O4 — CID 160503344

About 1-[(4S,9R)-10-(carbamoylamino)-1-(diaminomethylideneamino)-9-methyl-7-oxodecan-4-yl]-3-[(2R,7S)-10-(diaminomethylideneamino)-2,7-dimethyl-4-oxodecyl]urea

1-[(4S,9R)-10-(carbamoylamino)-1-(diaminomethylideneamino)-9-methyl-7-oxodecan-4-yl]-3-[(2R,7S)-10-(diaminomethylideneamino)-2,7-dimethyl-4-oxodecyl]urea (PubChem CID 160503344) has the molecular formula C27H54N10O4 and a molecular weight of 582.80 g/mol. Its IUPAC name is 1-[(4S,9R)-10-(carbamoylamino)-1-(diaminomethylideneamino)-9-methyl-7-oxodecan-4-yl]-3-[(2R,7S)-10-(diaminomethylideneamino)-2,7-dimethyl-4-oxodecyl]urea.

Molecular Properties

• Compound Name: 1-[(4S,9R)-10-(carbamoylamino)-1-(diaminomethylideneamino)-9-methyl-7-oxodecan-4-yl]-3-[(2R,7S)-10-(diaminomethylideneamino)-2,7-dimethyl-4-oxodecyl]urea
• PubChem CID: 160503344
• Molecular Formula: C27H54N10O4
• Molecular Weight: 582.80 g/mol
• Exact Mass: 582.43
• IUPAC Name: 1-[(4S,9R)-10-(carbamoylamino)-1-(diaminomethylideneamino)-9-methyl-7-oxodecan-4-yl]-3-[(2R,7S)-10-(diaminomethylideneamino)-2,7-dimethyl-4-oxodecyl]urea
• SMILES: C[C@@H](CCCN=C(N)N)CCC(=O)C[C@@H](C)CNC(=O)N[C@@H](CCCN=C(N)N)CCC(=O)C[C@@H](C)CNC(N)=O
• InChI: InChI=1S/C27H54N10O4/c1-18(6-4-12-33-24(28)29)8-10-22(38)15-20(3)17-36-27(41)37-21(7-5-13-34-25(30)31)9-11-23(39)14-19(2)16-35-26(32)40/h18-21H,4-17H2,1-3H3,(H4,28,29,33)(H4,30,31,34)(H3,32,35,40)(H2,36,37,41)/t18-,19+,20+,21-/m0/s1
• InChIKey: XLLUOIJNMFAMGY-BQJUDKOJSA-N
• XLogP: 0.82
• TPSA: 259.19 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 6
• Rotatable Bonds: 23
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.80
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	6

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 1-[(4S,9R)-10-(carbamoylamino)-1-(diaminomethylideneamino)-9-methyl-7-oxodecan-4-yl]-3-[(2R,7S)-10-(diaminomethylideneamino)-2,7-dimethyl-4-oxodecyl]urea?

The IUPAC name of 1-[(4S,9R)-10-(carbamoylamino)-1-(diaminomethylideneamino)-9-methyl-7-oxodecan-4-yl]-3-[(2R,7S)-10-(diaminomethylideneamino)-2,7-dimethyl-4-oxodecyl]urea (CID 160503344) is 1-[(4S,9R)-10-(carbamoylamino)-1-(diaminomethylideneamino)-9-methyl-7-oxodecan-4-yl]-3-[(2R,7S)-10-(diaminomethylideneamino)-2,7-dimethyl-4-oxodecyl]urea.

What is the SMILES notation for 1-[(4S,9R)-10-(carbamoylamino)-1-(diaminomethylideneamino)-9-methyl-7-oxodecan-4-yl]-3-[(2R,7S)-10-(diaminomethylideneamino)-2,7-dimethyl-4-oxodecyl]urea?

The canonical SMILES for 1-[(4S,9R)-10-(carbamoylamino)-1-(diaminomethylideneamino)-9-methyl-7-oxodecan-4-yl]-3-[(2R,7S)-10-(diaminomethylideneamino)-2,7-dimethyl-4-oxodecyl]urea is C[C@@H](CCCN=C(N)N)CCC(=O)C[C@@H](C)CNC(=O)N[C@@H](CCCN=C(N)N)CCC(=O)C[C@@H](C)CNC(N)=O.

What is the InChIKey of 1-[(4S,9R)-10-(carbamoylamino)-1-(diaminomethylideneamino)-9-methyl-7-oxodecan-4-yl]-3-[(2R,7S)-10-(diaminomethylideneamino)-2,7-dimethyl-4-oxodecyl]urea?

The InChIKey is XLLUOIJNMFAMGY-BQJUDKOJSA-N. The full InChI is InChI=1S/C27H54N10O4/c1-18(6-4-12-33-24(28)29)8-10-22(38)15-20(3)17-36-27(41)37-21(7-5-13-34-25(30)31)9-11-23(39)14-19(2)16-35-26(32)40/h18-21H,4-17H2,1-3H3,(H4,28,29,33)(H4,30,31,34)(H3,32,35,40)(H2,36,37,41)/t18-,19+,20+,21-/m0/s1.

What are the key properties of 1-[(4S,9R)-10-(carbamoylamino)-1-(diaminomethylideneamino)-9-methyl-7-oxodecan-4-yl]-3-[(2R,7S)-10-(diaminomethylideneamino)-2,7-dimethyl-4-oxodecyl]urea?

1-[(4S,9R)-10-(carbamoylamino)-1-(diaminomethylideneamino)-9-methyl-7-oxodecan-4-yl]-3-[(2R,7S)-10-(diaminomethylideneamino)-2,7-dimethyl-4-oxodecyl]urea has a molecular weight of 582.80 g/mol, XLogP of 0.82, 23 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S,9R)-10-(carbamoylamino)-1-(diaminomethylideneamino)-9-methyl-7-oxodecan-4-yl]-3-[(2R,7S)-10-(diaminomethylideneamino)-2,7-dimethyl-4-oxodecyl]urea is sourced from PubChem (CID 160503344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).