(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(benzylsulfonylamino)-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanoyl]pyrrolidine-2-carboxamide

C27H34ClN5O6S — CID 70812548

About (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(benzylsulfonylamino)-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanoyl]pyrrolidine-2-carboxamide

(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(benzylsulfonylamino)-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanoyl]pyrrolidine-2-carboxamide (PubChem CID 70812548) has the molecular formula C27H34ClN5O6S and a molecular weight of 592.12 g/mol. Its IUPAC name is (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(benzylsulfonylamino)-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(benzylsulfonylamino)-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 70812548
• Molecular Formula: C27H34ClN5O6S
• Molecular Weight: 592.12 g/mol
• Exact Mass: 591.19
• IUPAC Name: (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(benzylsulfonylamino)-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanoyl]pyrrolidine-2-carboxamide
• SMILES: NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C(NS(=O)(=O)Cc1ccccc1)C(=O)N1CC[C@@H](O)C1
• InChI: InChI=1S/C27H34ClN5O6S/c28-21-9-8-19(14-29)20(13-21)15-30-25(35)23-7-4-11-33(23)27(37)24(26(36)32-12-10-22(34)16-32)31-40(38,39)17-18-5-2-1-3-6-18/h1-3,5-6,8-9,13,22-24,31,34H,4,7,10-12,14-17,29H2,(H,30,35)/t22-,23+,24?/m1/s1
• InChIKey: WLEOPZFBPKAGQN-NHIDMIJISA-N
• XLogP: 0.49
• TPSA: 162.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.12
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(benzylsulfonylamino)-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(benzylsulfonylamino)-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanoyl]pyrrolidine-2-carboxamide (CID 70812548) is (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(benzylsulfonylamino)-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(benzylsulfonylamino)-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(benzylsulfonylamino)-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanoyl]pyrrolidine-2-carboxamide is NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C(NS(=O)(=O)Cc1ccccc1)C(=O)N1CC[C@@H](O)C1.

What is the InChIKey of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(benzylsulfonylamino)-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanoyl]pyrrolidine-2-carboxamide?

The InChIKey is WLEOPZFBPKAGQN-NHIDMIJISA-N. The full InChI is InChI=1S/C27H34ClN5O6S/c28-21-9-8-19(14-29)20(13-21)15-30-25(35)23-7-4-11-33(23)27(37)24(26(36)32-12-10-22(34)16-32)31-40(38,39)17-18-5-2-1-3-6-18/h1-3,5-6,8-9,13,22-24,31,34H,4,7,10-12,14-17,29H2,(H,30,35)/t22-,23+,24?/m1/s1.

What are the key properties of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(benzylsulfonylamino)-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanoyl]pyrrolidine-2-carboxamide?

(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(benzylsulfonylamino)-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 592.12 g/mol, XLogP of 0.49, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(benzylsulfonylamino)-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70812548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).