2-[(2R)-4-[(1S)-1-(aminomethylideneamino)-2-[[5-amino-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-1-benzylsulfonyl-3-oxopiperazin-2-yl]acetic acid

C24H31N7O7S2 — CID 152752898

About 2-[(2R)-4-[(1S)-1-(aminomethylideneamino)-2-[[5-amino-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-1-benzylsulfonyl-3-oxopiperazin-2-yl]acetic acid

2-[(2R)-4-[(1S)-1-(aminomethylideneamino)-2-[[5-amino-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-1-benzylsulfonyl-3-oxopiperazin-2-yl]acetic acid (PubChem CID 152752898) has the molecular formula C24H31N7O7S2 and a molecular weight of 593.69 g/mol. Its IUPAC name is 2-[(2R)-4-[(1S)-1-(aminomethylideneamino)-2-[[5-amino-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-1-benzylsulfonyl-3-oxopiperazin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2R)-4-[(1S)-1-(aminomethylideneamino)-2-[[5-amino-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-1-benzylsulfonyl-3-oxopiperazin-2-yl]acetic acid
• PubChem CID: 152752898
• Molecular Formula: C24H31N7O7S2
• Molecular Weight: 593.69 g/mol
• Exact Mass: 593.17
• IUPAC Name: 2-[(2R)-4-[(1S)-1-(aminomethylideneamino)-2-[[5-amino-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-1-benzylsulfonyl-3-oxopiperazin-2-yl]acetic acid
• SMILES: NC=N[C@H](C(=O)NC(CCCN)C(=O)c1nccs1)N1CCN(S(=O)(=O)Cc2ccccc2)[C@H](CC(=O)O)C1=O
• InChI: InChI=1S/C24H31N7O7S2/c25-8-4-7-17(20(34)23-27-9-12-39-23)29-22(35)21(28-15-26)30-10-11-31(18(24(30)36)13-19(32)33)40(37,38)14-16-5-2-1-3-6-16/h1-3,5-6,9,12,15,17-18,21H,4,7-8,10-11,13-14,25H2,(H2,26,28)(H,29,35)(H,32,33)/t17?,18-,21+/m1/s1
• InChIKey: MJOFUAZZVYPKNJ-MBSQGRNLSA-N
• XLogP: -0.62
• TPSA: 218.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.69
LogP ≤ 5	-0.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 2-[(2R)-4-[(1S)-1-(aminomethylideneamino)-2-[[5-amino-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-1-benzylsulfonyl-3-oxopiperazin-2-yl]acetic acid?

The IUPAC name of 2-[(2R)-4-[(1S)-1-(aminomethylideneamino)-2-[[5-amino-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-1-benzylsulfonyl-3-oxopiperazin-2-yl]acetic acid (CID 152752898) is 2-[(2R)-4-[(1S)-1-(aminomethylideneamino)-2-[[5-amino-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-1-benzylsulfonyl-3-oxopiperazin-2-yl]acetic acid.

What is the SMILES notation for 2-[(2R)-4-[(1S)-1-(aminomethylideneamino)-2-[[5-amino-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-1-benzylsulfonyl-3-oxopiperazin-2-yl]acetic acid?

The canonical SMILES for 2-[(2R)-4-[(1S)-1-(aminomethylideneamino)-2-[[5-amino-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-1-benzylsulfonyl-3-oxopiperazin-2-yl]acetic acid is NC=N[C@H](C(=O)NC(CCCN)C(=O)c1nccs1)N1CCN(S(=O)(=O)Cc2ccccc2)[C@H](CC(=O)O)C1=O.

What is the InChIKey of 2-[(2R)-4-[(1S)-1-(aminomethylideneamino)-2-[[5-amino-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-1-benzylsulfonyl-3-oxopiperazin-2-yl]acetic acid?

The InChIKey is MJOFUAZZVYPKNJ-MBSQGRNLSA-N. The full InChI is InChI=1S/C24H31N7O7S2/c25-8-4-7-17(20(34)23-27-9-12-39-23)29-22(35)21(28-15-26)30-10-11-31(18(24(30)36)13-19(32)33)40(37,38)14-16-5-2-1-3-6-16/h1-3,5-6,9,12,15,17-18,21H,4,7-8,10-11,13-14,25H2,(H2,26,28)(H,29,35)(H,32,33)/t17?,18-,21+/m1/s1.

What are the key properties of 2-[(2R)-4-[(1S)-1-(aminomethylideneamino)-2-[[5-amino-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-1-benzylsulfonyl-3-oxopiperazin-2-yl]acetic acid?

2-[(2R)-4-[(1S)-1-(aminomethylideneamino)-2-[[5-amino-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-1-benzylsulfonyl-3-oxopiperazin-2-yl]acetic acid has a molecular weight of 593.69 g/mol, XLogP of -0.62, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-4-[(1S)-1-(aminomethylideneamino)-2-[[5-amino-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-1-benzylsulfonyl-3-oxopiperazin-2-yl]acetic acid is sourced from PubChem (CID 152752898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).