benzyl (2S)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate;hydrochloride

C31H38ClN7O7 — CID 88765796

About benzyl (2S)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate;hydrochloride

benzyl (2S)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate;hydrochloride (PubChem CID 88765796) has the molecular formula C31H38ClN7O7 and a molecular weight of 656.14 g/mol. Its IUPAC name is benzyl (2S)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate;hydrochloride
• PubChem CID: 88765796
• Molecular Formula: C31H38ClN7O7
• Molecular Weight: 656.14 g/mol
• Exact Mass: 655.25
• IUPAC Name: benzyl (2S)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate;hydrochloride
• SMILES: Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)ccc12.Cl
• InChI: InChI=1S/C31H37N7O7.ClH/c1-19-15-27(40)45-25-16-21(11-12-22(19)25)36-28(41)23(9-5-13-34-30(32)33)37-26(39)17-35-29(42)24-10-6-14-38(24)31(43)44-18-20-7-3-2-4-8-20;/h2-4,7-8,11-12,15-16,23-24H,5-6,9-10,13-14,17-18H2,1H3,(H,35,42)(H,36,41)(H,37,39)(H4,32,33,34);1H/t23-,24-;/m0./s1
• InChIKey: ULQKTZGZZNKXFW-UKOKCHKQSA-N
• XLogP: 1.92
• TPSA: 211.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.14
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', '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 benzyl (2S)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate;hydrochloride?

The IUPAC name of benzyl (2S)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate;hydrochloride (CID 88765796) is benzyl (2S)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate;hydrochloride.

What is the SMILES notation for benzyl (2S)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate;hydrochloride?

The canonical SMILES for benzyl (2S)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate;hydrochloride is Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)ccc12.Cl.

What is the InChIKey of benzyl (2S)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate;hydrochloride?

The InChIKey is ULQKTZGZZNKXFW-UKOKCHKQSA-N. The full InChI is InChI=1S/C31H37N7O7.ClH/c1-19-15-27(40)45-25-16-21(11-12-22(19)25)36-28(41)23(9-5-13-34-30(32)33)37-26(39)17-35-29(42)24-10-6-14-38(24)31(43)44-18-20-7-3-2-4-8-20;/h2-4,7-8,11-12,15-16,23-24H,5-6,9-10,13-14,17-18H2,1H3,(H,35,42)(H,36,41)(H,37,39)(H4,32,33,34);1H/t23-,24-;/m0./s1.

What are the key properties of benzyl (2S)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate;hydrochloride?

benzyl (2S)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate;hydrochloride has a molecular weight of 656.14 g/mol, XLogP of 1.92, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate;hydrochloride is sourced from PubChem (CID 88765796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).