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

C41H40N4O6S2 — CID 70092176

About N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(4-methoxyphenyl)sulfonylamino]-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]-(4-methoxyphenyl)sulfonylamino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide (PubChem CID 70092176) has the molecular formula C41H40N4O6S2 and a molecular weight of 748.93 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(4-methoxyphenyl)sulfonylamino]-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]-(4-methoxyphenyl)sulfonylamino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide
• PubChem CID: 70092176
• Molecular Formula: C41H40N4O6S2
• Molecular Weight: 748.93 g/mol
• Exact Mass: 748.24
• IUPAC Name: N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(4-methoxyphenyl)sulfonylamino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide
• SMILES: COc1ccc(S(=O)(=O)N(C(=O)[C@H](Cc2ccc(-c3ccsc3)cc2)N(C)C(=O)c2cc(C)cc(C)c2)[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)cc1
• InChI: InChI=1S/C41H40N4O6S2/c1-26-19-27(2)21-31(20-26)40(47)44(3)38(22-28-9-11-29(12-10-28)30-17-18-52-25-30)41(48)45(53(49,50)34-15-13-33(51-4)14-16-34)37(39(42)46)23-32-24-43-36-8-6-5-7-35(32)36/h5-21,24-25,37-38,43H,22-23H2,1-4H3,(H2,42,46)/t37-,38-/m0/s1
• InChIKey: SSZMCHPXIHCPMM-UWXQCODUSA-N
• XLogP: 6.52
• TPSA: 142.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.93
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(4-methoxyphenyl)sulfonylamino]-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]-(4-methoxyphenyl)sulfonylamino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide (CID 70092176) is N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(4-methoxyphenyl)sulfonylamino]-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]-(4-methoxyphenyl)sulfonylamino]-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]-(4-methoxyphenyl)sulfonylamino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide is COc1ccc(S(=O)(=O)N(C(=O)[C@H](Cc2ccc(-c3ccsc3)cc2)N(C)C(=O)c2cc(C)cc(C)c2)[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)cc1.

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

The InChIKey is SSZMCHPXIHCPMM-UWXQCODUSA-N. The full InChI is InChI=1S/C41H40N4O6S2/c1-26-19-27(2)21-31(20-26)40(47)44(3)38(22-28-9-11-29(12-10-28)30-17-18-52-25-30)41(48)45(53(49,50)34-15-13-33(51-4)14-16-34)37(39(42)46)23-32-24-43-36-8-6-5-7-35(32)36/h5-21,24-25,37-38,43H,22-23H2,1-4H3,(H2,42,46)/t37-,38-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(4-methoxyphenyl)sulfonylamino]-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]-(4-methoxyphenyl)sulfonylamino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide has a molecular weight of 748.93 g/mol, XLogP of 6.52, 13 rotatable bonds, 2 hydrogen bond donors, and 7 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]-(4-methoxyphenyl)sulfonylamino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide is sourced from PubChem (CID 70092176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).