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

C27H42N6O5S — CID 67747946

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

(2S)-N-[[1-[N'-(2,2-dimethylpropanoyl)carbamimidoyl]piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide (PubChem CID 67747946) has the molecular formula C27H42N6O5S and a molecular weight of 562.74 g/mol. Its IUPAC name is (2S)-N-[[1-[N'-(2,2-dimethylpropanoyl)carbamimidoyl]piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[[1-[N'-(2,2-dimethylpropanoyl)carbamimidoyl]piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 67747946
• Molecular Formula: C27H42N6O5S
• Molecular Weight: 562.74 g/mol
• Exact Mass: 562.29
• IUPAC Name: (2S)-N-[[1-[N'-(2,2-dimethylpropanoyl)carbamimidoyl]piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)(C)C(=O)/N=C(\N)N1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(C)(=O)=O)CC1
• InChI: InChI=1S/C27H42N6O5S/c1-27(2,3)25(36)30-26(28)32-15-12-20(13-16-32)18-29-23(34)22-11-8-14-33(22)24(35)21(31-39(4,37)38)17-19-9-6-5-7-10-19/h5-7,9-10,20-22,31H,8,11-18H2,1-4H3,(H,29,34)(H2,28,30,36)/t21-,22+/m1/s1
• InChIKey: KFGUFEVJDPCLAD-YADHBBJMSA-N
• XLogP: 0.85
• TPSA: 154.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.74
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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'-(2,2-dimethylpropanoyl)carbamimidoyl]piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[[1-[N'-(2,2-dimethylpropanoyl)carbamimidoyl]piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide (CID 67747946) is (2S)-N-[[1-[N'-(2,2-dimethylpropanoyl)carbamimidoyl]piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide.

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

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

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

The InChIKey is KFGUFEVJDPCLAD-YADHBBJMSA-N. The full InChI is InChI=1S/C27H42N6O5S/c1-27(2,3)25(36)30-26(28)32-15-12-20(13-16-32)18-29-23(34)22-11-8-14-33(22)24(35)21(31-39(4,37)38)17-19-9-6-5-7-10-19/h5-7,9-10,20-22,31H,8,11-18H2,1-4H3,(H,29,34)(H2,28,30,36)/t21-,22+/m1/s1.

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

(2S)-N-[[1-[N'-(2,2-dimethylpropanoyl)carbamimidoyl]piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 562.74 g/mol, XLogP of 0.85, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[[1-[N'-(2,2-dimethylpropanoyl)carbamimidoyl]piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 67747946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).