(3S)-3-[4-[[6-[[6-[[6-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]phenyl]-3-[[[3-(diaminomethylideneamino)benzoyl]amino]carbamoylamino]propanoic acid

C40H58N10O10S — CID 101135893

About (3S)-3-[4-[[6-[[6-[[6-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]phenyl]-3-[[[3-(diaminomethylideneamino)benzoyl]amino]carbamoylamino]propanoic acid

(3S)-3-[4-[[6-[[6-[[6-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]phenyl]-3-[[[3-(diaminomethylideneamino)benzoyl]amino]carbamoylamino]propanoic acid (PubChem CID 101135893) has the molecular formula C40H58N10O10S and a molecular weight of 871.03 g/mol. Its IUPAC name is (3S)-3-[4-[[6-[[6-[[6-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]phenyl]-3-[[[3-(diaminomethylideneamino)benzoyl]amino]carbamoylamino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[4-[[6-[[6-[[6-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]phenyl]-3-[[[3-(diaminomethylideneamino)benzoyl]amino]carbamoylamino]propanoic acid
• PubChem CID: 101135893
• Molecular Formula: C40H58N10O10S
• Molecular Weight: 871.03 g/mol
• Exact Mass: 870.41
• IUPAC Name: (3S)-3-[4-[[6-[[6-[[6-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]phenyl]-3-[[[3-(diaminomethylideneamino)benzoyl]amino]carbamoylamino]propanoic acid
• SMILES: NC(N)=Nc1cccc(C(=O)NNC(=O)N[C@@H](CC(=O)O)c2ccc(C(=O)NCCCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)N[C@H](CS)C(=O)O)cc2)c1
• InChI: InChI=1S/C40H58N10O10S/c41-39(42)46-29-12-10-11-28(23-29)37(57)49-50-40(60)48-30(24-35(54)55)26-16-18-27(19-17-26)36(56)45-22-9-2-5-14-33(52)43-20-7-1-4-13-32(51)44-21-8-3-6-15-34(53)47-31(25-61)38(58)59/h10-12,16-19,23,30-31,61H,1-9,13-15,20-22,24-25H2,(H,43,52)(H,44,51)(H,45,56)(H,47,53)(H,49,57)(H,54,55)(H,58,59)(H4,41,42,46)(H2,48,50,60)/t30-,31+/m0/s1
• InChIKey: FKZIOUIMBBJUAU-IOWSJCHKSA-N
• XLogP: 1.89
• TPSA: 325.63 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 10
• Rotatable Bonds: 28
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.03
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	12
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[6-[[6-[[6-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]phenyl]-3-[[[3-(diaminomethylideneamino)benzoyl]amino]carbamoylamino]propanoic acid?

The IUPAC name of (3S)-3-[4-[[6-[[6-[[6-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]phenyl]-3-[[[3-(diaminomethylideneamino)benzoyl]amino]carbamoylamino]propanoic acid (CID 101135893) is (3S)-3-[4-[[6-[[6-[[6-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]phenyl]-3-[[[3-(diaminomethylideneamino)benzoyl]amino]carbamoylamino]propanoic acid.

What is the SMILES notation for (3S)-3-[4-[[6-[[6-[[6-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]phenyl]-3-[[[3-(diaminomethylideneamino)benzoyl]amino]carbamoylamino]propanoic acid?

The canonical SMILES for (3S)-3-[4-[[6-[[6-[[6-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]phenyl]-3-[[[3-(diaminomethylideneamino)benzoyl]amino]carbamoylamino]propanoic acid is NC(N)=Nc1cccc(C(=O)NNC(=O)N[C@@H](CC(=O)O)c2ccc(C(=O)NCCCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)N[C@H](CS)C(=O)O)cc2)c1.

What is the InChIKey of (3S)-3-[4-[[6-[[6-[[6-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]phenyl]-3-[[[3-(diaminomethylideneamino)benzoyl]amino]carbamoylamino]propanoic acid?

The InChIKey is FKZIOUIMBBJUAU-IOWSJCHKSA-N. The full InChI is InChI=1S/C40H58N10O10S/c41-39(42)46-29-12-10-11-28(23-29)37(57)49-50-40(60)48-30(24-35(54)55)26-16-18-27(19-17-26)36(56)45-22-9-2-5-14-33(52)43-20-7-1-4-13-32(51)44-21-8-3-6-15-34(53)47-31(25-61)38(58)59/h10-12,16-19,23,30-31,61H,1-9,13-15,20-22,24-25H2,(H,43,52)(H,44,51)(H,45,56)(H,47,53)(H,49,57)(H,54,55)(H,58,59)(H4,41,42,46)(H2,48,50,60)/t30-,31+/m0/s1.

What are the key properties of (3S)-3-[4-[[6-[[6-[[6-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]phenyl]-3-[[[3-(diaminomethylideneamino)benzoyl]amino]carbamoylamino]propanoic acid?

(3S)-3-[4-[[6-[[6-[[6-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]phenyl]-3-[[[3-(diaminomethylideneamino)benzoyl]amino]carbamoylamino]propanoic acid has a molecular weight of 871.03 g/mol, XLogP of 1.89, 28 rotatable bonds, 12 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[4-[[6-[[6-[[6-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]phenyl]-3-[[[3-(diaminomethylideneamino)benzoyl]amino]carbamoylamino]propanoic acid is sourced from PubChem (CID 101135893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).