(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(1,4-thiazepan-4-yl)pentan-2-yl]hexanamide

C35H52N8O4S — CID 25000798

About (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(1,4-thiazepan-4-yl)pentan-2-yl]hexanamide

(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(1,4-thiazepan-4-yl)pentan-2-yl]hexanamide (PubChem CID 25000798) has the molecular formula C35H52N8O4S and a molecular weight of 680.92 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(1,4-thiazepan-4-yl)pentan-2-yl]hexanamide.

Molecular Properties

• Compound Name: (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(1,4-thiazepan-4-yl)pentan-2-yl]hexanamide
• PubChem CID: 25000798
• Molecular Formula: C35H52N8O4S
• Molecular Weight: 680.92 g/mol
• Exact Mass: 680.38
• IUPAC Name: (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(1,4-thiazepan-4-yl)pentan-2-yl]hexanamide
• SMILES: CCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N1CCCSCC1
• InChI: InChI=1S/C35H52N8O4S/c1-2-3-16-28(32(45)41-29(17-10-18-39-35(37)38)34(47)43-19-11-21-48-22-20-43)40-33(46)30(24-26-14-8-5-9-15-26)42-31(44)27(36)23-25-12-6-4-7-13-25/h4-9,12-15,27-30H,2-3,10-11,16-24,36H2,1H3,(H,40,46)(H,41,45)(H,42,44)(H4,37,38,39)/t27-,28-,29-,30-/m1/s1
• InChIKey: ZWPIORXOBHQDBN-SKKKGAJSSA-N
• XLogP: 1.46
• TPSA: 198.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.92
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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 (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(1,4-thiazepan-4-yl)pentan-2-yl]hexanamide?

The IUPAC name of (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(1,4-thiazepan-4-yl)pentan-2-yl]hexanamide (CID 25000798) is (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(1,4-thiazepan-4-yl)pentan-2-yl]hexanamide.

What is the SMILES notation for (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(1,4-thiazepan-4-yl)pentan-2-yl]hexanamide?

The canonical SMILES for (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(1,4-thiazepan-4-yl)pentan-2-yl]hexanamide is CCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N1CCCSCC1.

What is the InChIKey of (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(1,4-thiazepan-4-yl)pentan-2-yl]hexanamide?

The InChIKey is ZWPIORXOBHQDBN-SKKKGAJSSA-N. The full InChI is InChI=1S/C35H52N8O4S/c1-2-3-16-28(32(45)41-29(17-10-18-39-35(37)38)34(47)43-19-11-21-48-22-20-43)40-33(46)30(24-26-14-8-5-9-15-26)42-31(44)27(36)23-25-12-6-4-7-13-25/h4-9,12-15,27-30H,2-3,10-11,16-24,36H2,1H3,(H,40,46)(H,41,45)(H,42,44)(H4,37,38,39)/t27-,28-,29-,30-/m1/s1.

What are the key properties of (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(1,4-thiazepan-4-yl)pentan-2-yl]hexanamide?

(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(1,4-thiazepan-4-yl)pentan-2-yl]hexanamide has a molecular weight of 680.92 g/mol, XLogP of 1.46, 18 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(1,4-thiazepan-4-yl)pentan-2-yl]hexanamide is sourced from PubChem (CID 25000798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).