(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-[(2,5-dimethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;hydrochloride

C28H39ClN6O7S — CID 22854916

About (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-[(2,5-dimethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;hydrochloride

(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-[(2,5-dimethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 22854916) has the molecular formula C28H39ClN6O7S and a molecular weight of 639.18 g/mol. Its IUPAC name is (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-[(2,5-dimethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-[(2,5-dimethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;hydrochloride
• PubChem CID: 22854916
• Molecular Formula: C28H39ClN6O7S
• Molecular Weight: 639.18 g/mol
• Exact Mass: 638.23
• IUPAC Name: (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-[(2,5-dimethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;hydrochloride
• SMILES: COc1ccc(OC)c(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](C=O)CCCN=C(N)N)c1.Cl
• InChI: InChI=1S/C28H38N6O7S.ClH/c1-40-21-12-13-24(41-2)25(17-21)42(38,39)33-22(16-19-8-4-3-5-9-19)27(37)34-15-7-11-23(34)26(36)32-20(18-35)10-6-14-31-28(29)30;/h3-5,8-9,12-13,17-18,20,22-23,33H,6-7,10-11,14-16H2,1-2H3,(H,32,36)(H4,29,30,31);1H/t20-,22+,23-;/m0./s1
• InChIKey: YYIIDNPQCNAVFQ-MLMOZNKJSA-N
• XLogP: 0.74
• TPSA: 195.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.18
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-[(2,5-dimethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;hydrochloride?

The IUPAC name of (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-[(2,5-dimethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;hydrochloride (CID 22854916) is (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-[(2,5-dimethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;hydrochloride.

What is the SMILES notation for (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-[(2,5-dimethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;hydrochloride?

The canonical SMILES for (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-[(2,5-dimethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;hydrochloride is COc1ccc(OC)c(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](C=O)CCCN=C(N)N)c1.Cl.

What is the InChIKey of (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-[(2,5-dimethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;hydrochloride?

The InChIKey is YYIIDNPQCNAVFQ-MLMOZNKJSA-N. The full InChI is InChI=1S/C28H38N6O7S.ClH/c1-40-21-12-13-24(41-2)25(17-21)42(38,39)33-22(16-19-8-4-3-5-9-19)27(37)34-15-7-11-23(34)26(36)32-20(18-35)10-6-14-31-28(29)30;/h3-5,8-9,12-13,17-18,20,22-23,33H,6-7,10-11,14-16H2,1-2H3,(H,32,36)(H4,29,30,31);1H/t20-,22+,23-;/m0./s1.

What are the key properties of (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-[(2,5-dimethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;hydrochloride?

(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-[(2,5-dimethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 639.18 g/mol, XLogP of 0.74, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-[(2,5-dimethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 22854916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).