(4S)-4-[[(2S,3S)-2-benzamido-3-methylpentanoyl]amino]-5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid;hydrochloride

C32H44ClN9O9 — CID 11979743

About (4S)-4-[[(2S,3S)-2-benzamido-3-methylpentanoyl]amino]-5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid;hydrochloride

(4S)-4-[[(2S,3S)-2-benzamido-3-methylpentanoyl]amino]-5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid;hydrochloride (PubChem CID 11979743) has the molecular formula C32H44ClN9O9 and a molecular weight of 734.21 g/mol. Its IUPAC name is (4S)-4-[[(2S,3S)-2-benzamido-3-methylpentanoyl]amino]-5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid;hydrochloride.

Molecular Properties

• Compound Name: (4S)-4-[[(2S,3S)-2-benzamido-3-methylpentanoyl]amino]-5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid;hydrochloride
• PubChem CID: 11979743
• Molecular Formula: C32H44ClN9O9
• Molecular Weight: 734.21 g/mol
• Exact Mass: 733.30
• IUPAC Name: (4S)-4-[[(2S,3S)-2-benzamido-3-methylpentanoyl]amino]-5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid;hydrochloride
• SMILES: CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)Nc1ccc([N+](=O)[O-])cc1.Cl
• InChI: InChI=1S/C32H43N9O9.ClH/c1-3-19(2)27(40-28(45)20-8-5-4-6-9-20)31(48)39-24(15-16-26(43)44)29(46)36-18-25(42)38-23(10-7-17-35-32(33)34)30(47)37-21-11-13-22(14-12-21)41(49)50;/h4-6,8-9,11-14,19,23-24,27H,3,7,10,15-18H2,1-2H3,(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,40,45)(H,43,44)(H4,33,34,35);1H/t19-,23-,24-,27-;/m0./s1
• InChIKey: KQJTXYQXRHCWKW-PJSBSAQXSA-N
• XLogP: 0.80
• TPSA: 290.34 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.21
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	8
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S,3S)-2-benzamido-3-methylpentanoyl]amino]-5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid;hydrochloride?

The IUPAC name of (4S)-4-[[(2S,3S)-2-benzamido-3-methylpentanoyl]amino]-5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid;hydrochloride (CID 11979743) is (4S)-4-[[(2S,3S)-2-benzamido-3-methylpentanoyl]amino]-5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid;hydrochloride.

What is the SMILES notation for (4S)-4-[[(2S,3S)-2-benzamido-3-methylpentanoyl]amino]-5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid;hydrochloride?

The canonical SMILES for (4S)-4-[[(2S,3S)-2-benzamido-3-methylpentanoyl]amino]-5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid;hydrochloride is CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)Nc1ccc([N+](=O)[O-])cc1.Cl.

What is the InChIKey of (4S)-4-[[(2S,3S)-2-benzamido-3-methylpentanoyl]amino]-5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid;hydrochloride?

The InChIKey is KQJTXYQXRHCWKW-PJSBSAQXSA-N. The full InChI is InChI=1S/C32H43N9O9.ClH/c1-3-19(2)27(40-28(45)20-8-5-4-6-9-20)31(48)39-24(15-16-26(43)44)29(46)36-18-25(42)38-23(10-7-17-35-32(33)34)30(47)37-21-11-13-22(14-12-21)41(49)50;/h4-6,8-9,11-14,19,23-24,27H,3,7,10,15-18H2,1-2H3,(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,40,45)(H,43,44)(H4,33,34,35);1H/t19-,23-,24-,27-;/m0./s1.

What are the key properties of (4S)-4-[[(2S,3S)-2-benzamido-3-methylpentanoyl]amino]-5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid;hydrochloride?

(4S)-4-[[(2S,3S)-2-benzamido-3-methylpentanoyl]amino]-5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid;hydrochloride has a molecular weight of 734.21 g/mol, XLogP of 0.80, 20 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S,3S)-2-benzamido-3-methylpentanoyl]amino]-5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid;hydrochloride is sourced from PubChem (CID 11979743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).