(2S)-6-amino-2-[[(2S)-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]hexanamide

C27H43N11O4S — CID 174162736

About (2S)-6-amino-2-[[(2S)-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]hexanamide

(2S)-6-amino-2-[[(2S)-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]hexanamide (PubChem CID 174162736) has the molecular formula C27H43N11O4S and a molecular weight of 617.78 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]hexanamide
• PubChem CID: 174162736
• Molecular Formula: C27H43N11O4S
• Molecular Weight: 617.78 g/mol
• Exact Mass: 617.32
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]hexanamide
• SMILES: NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c(=S)[nH]1)NC(=O)C(N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C27H43N11O4S/c28-11-5-4-10-19(24(41)37-20(22(30)39)13-16-7-2-1-3-8-16)36-25(42)21(14-17-15-34-27(43)35-17)38-23(40)18(29)9-6-12-33-26(31)32/h1-3,7-8,15,18-21H,4-6,9-14,28-29H2,(H2,30,39)(H,36,42)(H,37,41)(H,38,40)(H4,31,32,33)(H2,34,35,43)/t18?,19-,20-,21-/m0/s1
• InChIKey: XDFGPCFRSROEFO-KTYMLHDXSA-N
• XLogP: -1.69
• TPSA: 278.41 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.78
LogP ≤ 5	-1.69
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	8

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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]hexanamide?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]hexanamide (CID 174162736) is (2S)-6-amino-2-[[(2S)-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]hexanamide.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]hexanamide?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]hexanamide is NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c(=S)[nH]1)NC(=O)C(N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]hexanamide?

The InChIKey is XDFGPCFRSROEFO-KTYMLHDXSA-N. The full InChI is InChI=1S/C27H43N11O4S/c28-11-5-4-10-19(24(41)37-20(22(30)39)13-16-7-2-1-3-8-16)36-25(42)21(14-17-15-34-27(43)35-17)38-23(40)18(29)9-6-12-33-26(31)32/h1-3,7-8,15,18-21H,4-6,9-14,28-29H2,(H2,30,39)(H,36,42)(H,37,41)(H,38,40)(H4,31,32,33)(H2,34,35,43)/t18?,19-,20-,21-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]hexanamide?

(2S)-6-amino-2-[[(2S)-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]hexanamide has a molecular weight of 617.78 g/mol, XLogP of -1.69, 19 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]hexanamide is sourced from PubChem (CID 174162736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).