(2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-6-(dimethylamino)hexanamide

C33H46N8O5S2 — CID 10865386

About (2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-6-(dimethylamino)hexanamide

(2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-6-(dimethylamino)hexanamide (PubChem CID 10865386) has the molecular formula C33H46N8O5S2 and a molecular weight of 698.92 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-6-(dimethylamino)hexanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-6-(dimethylamino)hexanamide
• PubChem CID: 10865386
• Molecular Formula: C33H46N8O5S2
• Molecular Weight: 698.92 g/mol
• Exact Mass: 698.30
• IUPAC Name: (2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-6-(dimethylamino)hexanamide
• SMILES: CN(C)CCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
• InChI: InChI=1S/C33H46N8O5S2/c1-41(2)20-10-9-16-27(30(43)38-26(17-11-18-37-33(34)35)29(42)32-36-19-21-47-32)39-31(44)28(22-24-12-5-3-6-13-24)40-48(45,46)23-25-14-7-4-8-15-25/h3-8,12-15,19,21,26-28,40H,9-11,16-18,20,22-23H2,1-2H3,(H,38,43)(H,39,44)(H4,34,35,37)/t26-,27-,28+/m0/s1
• InChIKey: FDGVLQZTDNVVAA-HZFUHODCSA-N
• XLogP: 1.81
• TPSA: 201.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.92
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	5
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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-6-(dimethylamino)hexanamide?

The IUPAC name of (2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-6-(dimethylamino)hexanamide (CID 10865386) is (2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-6-(dimethylamino)hexanamide.

What is the SMILES notation for (2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-6-(dimethylamino)hexanamide?

The canonical SMILES for (2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-6-(dimethylamino)hexanamide is CN(C)CCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1.

What is the InChIKey of (2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-6-(dimethylamino)hexanamide?

The InChIKey is FDGVLQZTDNVVAA-HZFUHODCSA-N. The full InChI is InChI=1S/C33H46N8O5S2/c1-41(2)20-10-9-16-27(30(43)38-26(17-11-18-37-33(34)35)29(42)32-36-19-21-47-32)39-31(44)28(22-24-12-5-3-6-13-24)40-48(45,46)23-25-14-7-4-8-15-25/h3-8,12-15,19,21,26-28,40H,9-11,16-18,20,22-23H2,1-2H3,(H,38,43)(H,39,44)(H4,34,35,37)/t26-,27-,28+/m0/s1.

What are the key properties of (2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-6-(dimethylamino)hexanamide?

(2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-6-(dimethylamino)hexanamide has a molecular weight of 698.92 g/mol, XLogP of 1.81, 21 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-6-(dimethylamino)hexanamide is sourced from PubChem (CID 10865386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).