2-[(3R)-3-benzyl-4-benzylsulfonyl-2-oxopiperazin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide

C29H35N7O5S2 — CID 10394183

About 2-[(3R)-3-benzyl-4-benzylsulfonyl-2-oxopiperazin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide

2-[(3R)-3-benzyl-4-benzylsulfonyl-2-oxopiperazin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide (PubChem CID 10394183) has the molecular formula C29H35N7O5S2 and a molecular weight of 625.78 g/mol. Its IUPAC name is 2-[(3R)-3-benzyl-4-benzylsulfonyl-2-oxopiperazin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(3R)-3-benzyl-4-benzylsulfonyl-2-oxopiperazin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide
• PubChem CID: 10394183
• Molecular Formula: C29H35N7O5S2
• Molecular Weight: 625.78 g/mol
• Exact Mass: 625.21
• IUPAC Name: 2-[(3R)-3-benzyl-4-benzylsulfonyl-2-oxopiperazin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide
• SMILES: NC(N)=NCCC[C@H](NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)[C@H](Cc2ccccc2)C1=O)C(=O)c1nccs1
• InChI: InChI=1S/C29H35N7O5S2/c30-29(31)33-13-7-12-23(26(38)27-32-14-17-42-27)34-25(37)19-35-15-16-36(43(40,41)20-22-10-5-2-6-11-22)24(28(35)39)18-21-8-3-1-4-9-21/h1-6,8-11,14,17,23-24H,7,12-13,15-16,18-20H2,(H,34,37)(H4,30,31,33)/t23-,24+/m0/s1
• InChIKey: CXNOWOFEXHGEMS-BJKOFHAPSA-N
• XLogP: 1.15
• TPSA: 181.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.78
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	3
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-benzyl-4-benzylsulfonyl-2-oxopiperazin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide?

The IUPAC name of 2-[(3R)-3-benzyl-4-benzylsulfonyl-2-oxopiperazin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide (CID 10394183) is 2-[(3R)-3-benzyl-4-benzylsulfonyl-2-oxopiperazin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide.

What is the SMILES notation for 2-[(3R)-3-benzyl-4-benzylsulfonyl-2-oxopiperazin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide?

The canonical SMILES for 2-[(3R)-3-benzyl-4-benzylsulfonyl-2-oxopiperazin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide is NC(N)=NCCC[C@H](NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)[C@H](Cc2ccccc2)C1=O)C(=O)c1nccs1.

What is the InChIKey of 2-[(3R)-3-benzyl-4-benzylsulfonyl-2-oxopiperazin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide?

The InChIKey is CXNOWOFEXHGEMS-BJKOFHAPSA-N. The full InChI is InChI=1S/C29H35N7O5S2/c30-29(31)33-13-7-12-23(26(38)27-32-14-17-42-27)34-25(37)19-35-15-16-36(43(40,41)20-22-10-5-2-6-11-22)24(28(35)39)18-21-8-3-1-4-9-21/h1-6,8-11,14,17,23-24H,7,12-13,15-16,18-20H2,(H,34,37)(H4,30,31,33)/t23-,24+/m0/s1.

What are the key properties of 2-[(3R)-3-benzyl-4-benzylsulfonyl-2-oxopiperazin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide?

2-[(3R)-3-benzyl-4-benzylsulfonyl-2-oxopiperazin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide has a molecular weight of 625.78 g/mol, XLogP of 1.15, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-benzyl-4-benzylsulfonyl-2-oxopiperazin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide is sourced from PubChem (CID 10394183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).