(2S)-6-amino-2-[[(2S)-2-[[5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoyl]amino]-3-(3-methyl-2-sulfanylidene-1H-imidazol-4-yl)propanoyl]amino]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]hexanamide

C32H52N10O4S — CID 170721616

About (2S)-6-amino-2-[[(2S)-2-[[5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoyl]amino]-3-(3-methyl-2-sulfanylidene-1H-imidazol-4-yl)propanoyl]amino]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]hexanamide

(2S)-6-amino-2-[[(2S)-2-[[5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoyl]amino]-3-(3-methyl-2-sulfanylidene-1H-imidazol-4-yl)propanoyl]amino]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]hexanamide (PubChem CID 170721616) has the molecular formula C32H52N10O4S and a molecular weight of 672.90 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoyl]amino]-3-(3-methyl-2-sulfanylidene-1H-imidazol-4-yl)propanoyl]amino]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-[[5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoyl]amino]-3-(3-methyl-2-sulfanylidene-1H-imidazol-4-yl)propanoyl]amino]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]hexanamide
• PubChem CID: 170721616
• Molecular Formula: C32H52N10O4S
• Molecular Weight: 672.90 g/mol
• Exact Mass: 672.39
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoyl]amino]-3-(3-methyl-2-sulfanylidene-1H-imidazol-4-yl)propanoyl]amino]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]hexanamide
• SMILES: CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c(=S)n1C)NC(=O)C(CCCN=C(N)N)NC(C)C
• InChI: InChI=1S/C32H52N10O4S/c1-20(2)38-24(14-10-16-36-31(34)35)28(44)41-27(18-23-19-37-32(47)42(23)4)30(46)39-25(13-8-9-15-33)29(45)40-26(21(3)43)17-22-11-6-5-7-12-22/h5-7,11-12,19-20,24-27,38H,8-10,13-18,33H2,1-4H3,(H,37,47)(H,39,46)(H,40,45)(H,41,44)(H4,34,35,36)/t24?,25-,26-,27-/m0/s1
• InChIKey: MJTIQYNVDODXHT-CZEMMQRTSA-N
• XLogP: 0.46
• TPSA: 227.54 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.90
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

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-[[5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoyl]amino]-3-(3-methyl-2-sulfanylidene-1H-imidazol-4-yl)propanoyl]amino]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]hexanamide?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoyl]amino]-3-(3-methyl-2-sulfanylidene-1H-imidazol-4-yl)propanoyl]amino]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]hexanamide (CID 170721616) is (2S)-6-amino-2-[[(2S)-2-[[5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoyl]amino]-3-(3-methyl-2-sulfanylidene-1H-imidazol-4-yl)propanoyl]amino]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]hexanamide.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoyl]amino]-3-(3-methyl-2-sulfanylidene-1H-imidazol-4-yl)propanoyl]amino]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]hexanamide?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoyl]amino]-3-(3-methyl-2-sulfanylidene-1H-imidazol-4-yl)propanoyl]amino]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]hexanamide is CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c(=S)n1C)NC(=O)C(CCCN=C(N)N)NC(C)C.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoyl]amino]-3-(3-methyl-2-sulfanylidene-1H-imidazol-4-yl)propanoyl]amino]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]hexanamide?

The InChIKey is MJTIQYNVDODXHT-CZEMMQRTSA-N. The full InChI is InChI=1S/C32H52N10O4S/c1-20(2)38-24(14-10-16-36-31(34)35)28(44)41-27(18-23-19-37-32(47)42(23)4)30(46)39-25(13-8-9-15-33)29(45)40-26(21(3)43)17-22-11-6-5-7-12-22/h5-7,11-12,19-20,24-27,38H,8-10,13-18,33H2,1-4H3,(H,37,47)(H,39,46)(H,40,45)(H,41,44)(H4,34,35,36)/t24?,25-,26-,27-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoyl]amino]-3-(3-methyl-2-sulfanylidene-1H-imidazol-4-yl)propanoyl]amino]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]hexanamide?

(2S)-6-amino-2-[[(2S)-2-[[5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoyl]amino]-3-(3-methyl-2-sulfanylidene-1H-imidazol-4-yl)propanoyl]amino]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]hexanamide has a molecular weight of 672.90 g/mol, XLogP of 0.46, 21 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-2-[[5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoyl]amino]-3-(3-methyl-2-sulfanylidene-1H-imidazol-4-yl)propanoyl]amino]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]hexanamide is sourced from PubChem (CID 170721616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).