(2S)-N-[[1-[N-(2-ethylbutanoyl)carbamimidoyl]piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide

C28H44N6O5S — CID 173335027

About (2S)-N-[[1-[N-(2-ethylbutanoyl)carbamimidoyl]piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide

(2S)-N-[[1-[N-(2-ethylbutanoyl)carbamimidoyl]piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide (PubChem CID 173335027) has the molecular formula C28H44N6O5S and a molecular weight of 576.76 g/mol. Its IUPAC name is (2S)-N-[[1-[N-(2-ethylbutanoyl)carbamimidoyl]piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[[1-[N-(2-ethylbutanoyl)carbamimidoyl]piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 173335027
• Molecular Formula: C28H44N6O5S
• Molecular Weight: 576.76 g/mol
• Exact Mass: 576.31
• IUPAC Name: (2S)-N-[[1-[N-(2-ethylbutanoyl)carbamimidoyl]piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\NC(=O)C(CC)CC)N1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(C)(=O)=O)CC1
• InChI: InChI=1S/C28H44N6O5S/c1-4-22(5-2)25(35)31-28(29)33-16-13-21(14-17-33)19-30-26(36)24-12-9-15-34(24)27(37)23(32-40(3,38)39)18-20-10-7-6-8-11-20/h6-8,10-11,21-24,32H,4-5,9,12-19H2,1-3H3,(H,30,36)(H2,29,31,35)/t23-,24+/m1/s1
• InChIKey: WTJOQMPKPUKPAU-RPWUZVMVSA-N
• XLogP: 1.45
• TPSA: 151.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.76
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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 (2S)-N-[[1-[N-(2-ethylbutanoyl)carbamimidoyl]piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[[1-[N-(2-ethylbutanoyl)carbamimidoyl]piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide (CID 173335027) is (2S)-N-[[1-[N-(2-ethylbutanoyl)carbamimidoyl]piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[[1-[N-(2-ethylbutanoyl)carbamimidoyl]piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[[1-[N-(2-ethylbutanoyl)carbamimidoyl]piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide is [H]/N=C(\NC(=O)C(CC)CC)N1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(C)(=O)=O)CC1.

What is the InChIKey of (2S)-N-[[1-[N-(2-ethylbutanoyl)carbamimidoyl]piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?

The InChIKey is WTJOQMPKPUKPAU-RPWUZVMVSA-N. The full InChI is InChI=1S/C28H44N6O5S/c1-4-22(5-2)25(35)31-28(29)33-16-13-21(14-17-33)19-30-26(36)24-12-9-15-34(24)27(37)23(32-40(3,38)39)18-20-10-7-6-8-11-20/h6-8,10-11,21-24,32H,4-5,9,12-19H2,1-3H3,(H,30,36)(H2,29,31,35)/t23-,24+/m1/s1.

What are the key properties of (2S)-N-[[1-[N-(2-ethylbutanoyl)carbamimidoyl]piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?

(2S)-N-[[1-[N-(2-ethylbutanoyl)carbamimidoyl]piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 576.76 g/mol, XLogP of 1.45, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[[1-[N-(2-ethylbutanoyl)carbamimidoyl]piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 173335027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).