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

C33H48N8O4S — CID 25000796

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

(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-3-(diaminomethylideneamino)-1-oxo-1-(1,4-thiazepan-4-yl)propan-2-yl]hexanamide (PubChem CID 25000796) has the molecular formula C33H48N8O4S and a molecular weight of 652.87 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-3-(diaminomethylideneamino)-1-oxo-1-(1,4-thiazepan-4-yl)propan-2-yl]hexanamide.

Molecular Properties

• Compound Name: (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-3-(diaminomethylideneamino)-1-oxo-1-(1,4-thiazepan-4-yl)propan-2-yl]hexanamide
• PubChem CID: 25000796
• Molecular Formula: C33H48N8O4S
• Molecular Weight: 652.87 g/mol
• Exact Mass: 652.35
• IUPAC Name: (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-3-(diaminomethylideneamino)-1-oxo-1-(1,4-thiazepan-4-yl)propan-2-yl]hexanamide
• SMILES: CCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CN=C(N)N)C(=O)N1CCCSCC1
• InChI: InChI=1S/C33H48N8O4S/c1-2-3-15-26(30(43)40-28(22-37-33(35)36)32(45)41-16-10-18-46-19-17-41)38-31(44)27(21-24-13-8-5-9-14-24)39-29(42)25(34)20-23-11-6-4-7-12-23/h4-9,11-14,25-28H,2-3,10,15-22,34H2,1H3,(H,38,44)(H,39,42)(H,40,43)(H4,35,36,37)/t25-,26-,27-,28-/m1/s1
• InChIKey: UCYIMWZFKFIQTB-BIYDSLDMSA-N
• XLogP: 0.68
• TPSA: 198.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.87
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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)-3-(diaminomethylideneamino)-1-oxo-1-(1,4-thiazepan-4-yl)propan-2-yl]hexanamide?

The IUPAC name of (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-3-(diaminomethylideneamino)-1-oxo-1-(1,4-thiazepan-4-yl)propan-2-yl]hexanamide (CID 25000796) is (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-3-(diaminomethylideneamino)-1-oxo-1-(1,4-thiazepan-4-yl)propan-2-yl]hexanamide.

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

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

The InChIKey is UCYIMWZFKFIQTB-BIYDSLDMSA-N. The full InChI is InChI=1S/C33H48N8O4S/c1-2-3-15-26(30(43)40-28(22-37-33(35)36)32(45)41-16-10-18-46-19-17-41)38-31(44)27(21-24-13-8-5-9-14-24)39-29(42)25(34)20-23-11-6-4-7-12-23/h4-9,11-14,25-28H,2-3,10,15-22,34H2,1H3,(H,38,44)(H,39,42)(H,40,43)(H4,35,36,37)/t25-,26-,27-,28-/m1/s1.

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

(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-3-(diaminomethylideneamino)-1-oxo-1-(1,4-thiazepan-4-yl)propan-2-yl]hexanamide has a molecular weight of 652.87 g/mol, XLogP of 0.68, 16 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)-3-(diaminomethylideneamino)-1-oxo-1-(1,4-thiazepan-4-yl)propan-2-yl]hexanamide is sourced from PubChem (CID 25000796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).