(2S)-N-[(2S,3S)-3-azido-4-[2-(tert-butylcarbamoyl)phenoxy]-1-phenylbutan-2-yl]-2-[(4-phenylbenzoyl)amino]butanediamide

C38H41N7O5 — CID 10101025

About (2S)-N-[(2S,3S)-3-azido-4-[2-(tert-butylcarbamoyl)phenoxy]-1-phenylbutan-2-yl]-2-[(4-phenylbenzoyl)amino]butanediamide

(2S)-N-[(2S,3S)-3-azido-4-[2-(tert-butylcarbamoyl)phenoxy]-1-phenylbutan-2-yl]-2-[(4-phenylbenzoyl)amino]butanediamide (PubChem CID 10101025) has the molecular formula C38H41N7O5 and a molecular weight of 675.79 g/mol. Its IUPAC name is (2S)-N-[(2S,3S)-3-azido-4-[2-(tert-butylcarbamoyl)phenoxy]-1-phenylbutan-2-yl]-2-[(4-phenylbenzoyl)amino]butanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,3S)-3-azido-4-[2-(tert-butylcarbamoyl)phenoxy]-1-phenylbutan-2-yl]-2-[(4-phenylbenzoyl)amino]butanediamide
• PubChem CID: 10101025
• Molecular Formula: C38H41N7O5
• Molecular Weight: 675.79 g/mol
• Exact Mass: 675.32
• IUPAC Name: (2S)-N-[(2S,3S)-3-azido-4-[2-(tert-butylcarbamoyl)phenoxy]-1-phenylbutan-2-yl]-2-[(4-phenylbenzoyl)amino]butanediamide
• SMILES: CC(C)(C)NC(=O)c1ccccc1OC[C@@H](N=[N+]=[N-])[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C38H41N7O5/c1-38(2,3)43-36(48)29-16-10-11-17-33(29)50-24-32(44-45-40)30(22-25-12-6-4-7-13-25)41-37(49)31(23-34(39)46)42-35(47)28-20-18-27(19-21-28)26-14-8-5-9-15-26/h4-21,30-32H,22-24H2,1-3H3,(H2,39,46)(H,41,49)(H,42,47)(H,43,48)/t30-,31-,32+/m0/s1
• InChIKey: UUZSWJOPJXWRFO-OWHBQTKESA-N
• XLogP: 5.34
• TPSA: 188.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.79
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3S)-3-azido-4-[2-(tert-butylcarbamoyl)phenoxy]-1-phenylbutan-2-yl]-2-[(4-phenylbenzoyl)amino]butanediamide?

The IUPAC name of (2S)-N-[(2S,3S)-3-azido-4-[2-(tert-butylcarbamoyl)phenoxy]-1-phenylbutan-2-yl]-2-[(4-phenylbenzoyl)amino]butanediamide (CID 10101025) is (2S)-N-[(2S,3S)-3-azido-4-[2-(tert-butylcarbamoyl)phenoxy]-1-phenylbutan-2-yl]-2-[(4-phenylbenzoyl)amino]butanediamide.

What is the SMILES notation for (2S)-N-[(2S,3S)-3-azido-4-[2-(tert-butylcarbamoyl)phenoxy]-1-phenylbutan-2-yl]-2-[(4-phenylbenzoyl)amino]butanediamide?

The canonical SMILES for (2S)-N-[(2S,3S)-3-azido-4-[2-(tert-butylcarbamoyl)phenoxy]-1-phenylbutan-2-yl]-2-[(4-phenylbenzoyl)amino]butanediamide is CC(C)(C)NC(=O)c1ccccc1OC[C@@H](N=[N+]=[N-])[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of (2S)-N-[(2S,3S)-3-azido-4-[2-(tert-butylcarbamoyl)phenoxy]-1-phenylbutan-2-yl]-2-[(4-phenylbenzoyl)amino]butanediamide?

The InChIKey is UUZSWJOPJXWRFO-OWHBQTKESA-N. The full InChI is InChI=1S/C38H41N7O5/c1-38(2,3)43-36(48)29-16-10-11-17-33(29)50-24-32(44-45-40)30(22-25-12-6-4-7-13-25)41-37(49)31(23-34(39)46)42-35(47)28-20-18-27(19-21-28)26-14-8-5-9-15-26/h4-21,30-32H,22-24H2,1-3H3,(H2,39,46)(H,41,49)(H,42,47)(H,43,48)/t30-,31-,32+/m0/s1.

What are the key properties of (2S)-N-[(2S,3S)-3-azido-4-[2-(tert-butylcarbamoyl)phenoxy]-1-phenylbutan-2-yl]-2-[(4-phenylbenzoyl)amino]butanediamide?

(2S)-N-[(2S,3S)-3-azido-4-[2-(tert-butylcarbamoyl)phenoxy]-1-phenylbutan-2-yl]-2-[(4-phenylbenzoyl)amino]butanediamide has a molecular weight of 675.79 g/mol, XLogP of 5.34, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,3S)-3-azido-4-[2-(tert-butylcarbamoyl)phenoxy]-1-phenylbutan-2-yl]-2-[(4-phenylbenzoyl)amino]butanediamide is sourced from PubChem (CID 10101025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).