tert-butyl N-[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidine-1-carboximidoyl]carbamate

C27H42N6O6S — CID 173335042

About tert-butyl N-[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidine-1-carboximidoyl]carbamate

tert-butyl N-[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidine-1-carboximidoyl]carbamate (PubChem CID 173335042) has the molecular formula C27H42N6O6S and a molecular weight of 578.74 g/mol. Its IUPAC name is tert-butyl N-[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidine-1-carboximidoyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidine-1-carboximidoyl]carbamate
• PubChem CID: 173335042
• Molecular Formula: C27H42N6O6S
• Molecular Weight: 578.74 g/mol
• Exact Mass: 578.29
• IUPAC Name: tert-butyl N-[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidine-1-carboximidoyl]carbamate
• SMILES: [H]/N=C(\NC(=O)OC(C)(C)C)N1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(C)(=O)=O)CC1
• InChI: InChI=1S/C27H42N6O6S/c1-27(2,3)39-26(36)30-25(28)32-15-12-20(13-16-32)18-29-23(34)22-11-8-14-33(22)24(35)21(31-40(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: XRJKGTYPLFKPHY-YADHBBJMSA-N
• XLogP: 1.43
• TPSA: 161.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.74
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 tert-butyl N-[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidine-1-carboximidoyl]carbamate?

The IUPAC name of tert-butyl N-[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidine-1-carboximidoyl]carbamate (CID 173335042) is tert-butyl N-[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidine-1-carboximidoyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidine-1-carboximidoyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidine-1-carboximidoyl]carbamate is [H]/N=C(\NC(=O)OC(C)(C)C)N1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(C)(=O)=O)CC1.

What is the InChIKey of tert-butyl N-[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidine-1-carboximidoyl]carbamate?

The InChIKey is XRJKGTYPLFKPHY-YADHBBJMSA-N. The full InChI is InChI=1S/C27H42N6O6S/c1-27(2,3)39-26(36)30-25(28)32-15-12-20(13-16-32)18-29-23(34)22-11-8-14-33(22)24(35)21(31-40(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 tert-butyl N-[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidine-1-carboximidoyl]carbamate?

tert-butyl N-[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidine-1-carboximidoyl]carbamate has a molecular weight of 578.74 g/mol, XLogP of 1.43, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidine-1-carboximidoyl]carbamate is sourced from PubChem (CID 173335042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).