N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-benzoylamino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide

C41H38N4O4S — CID 70093660

About N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-benzoylamino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide

N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-benzoylamino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide (PubChem CID 70093660) has the molecular formula C41H38N4O4S and a molecular weight of 682.85 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-benzoylamino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-benzoylamino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide
• PubChem CID: 70093660
• Molecular Formula: C41H38N4O4S
• Molecular Weight: 682.85 g/mol
• Exact Mass: 682.26
• IUPAC Name: N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-benzoylamino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide
• SMILES: Cc1cc(C)cc(C(=O)N(C)[C@@H](Cc2ccc(-c3ccsc3)cc2)C(=O)N(C(=O)c2ccccc2)[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)c1
• InChI: InChI=1S/C41H38N4O4S/c1-26-19-27(2)21-32(20-26)39(47)44(3)37(22-28-13-15-29(16-14-28)31-17-18-50-25-31)41(49)45(40(48)30-9-5-4-6-10-30)36(38(42)46)23-33-24-43-35-12-8-7-11-34(33)35/h4-21,24-25,36-37,43H,22-23H2,1-3H3,(H2,42,46)/t36-,37-/m0/s1
• InChIKey: YPXZCXRWLSUGKE-BCRBLDSWSA-N
• XLogP: 6.96
• TPSA: 116.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.85
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-benzoylamino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide?

The IUPAC name of N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-benzoylamino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide (CID 70093660) is N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-benzoylamino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-benzoylamino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-benzoylamino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide is Cc1cc(C)cc(C(=O)N(C)[C@@H](Cc2ccc(-c3ccsc3)cc2)C(=O)N(C(=O)c2ccccc2)[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)c1.

What is the InChIKey of N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-benzoylamino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide?

The InChIKey is YPXZCXRWLSUGKE-BCRBLDSWSA-N. The full InChI is InChI=1S/C41H38N4O4S/c1-26-19-27(2)21-32(20-26)39(47)44(3)37(22-28-13-15-29(16-14-28)31-17-18-50-25-31)41(49)45(40(48)30-9-5-4-6-10-30)36(38(42)46)23-33-24-43-35-12-8-7-11-34(33)35/h4-21,24-25,36-37,43H,22-23H2,1-3H3,(H2,42,46)/t36-,37-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-benzoylamino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide?

N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-benzoylamino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide has a molecular weight of 682.85 g/mol, XLogP of 6.96, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-benzoylamino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide is sourced from PubChem (CID 70093660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).