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

C41H40N4O5S2 — CID 70093133

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

N-[(2S)-1-[[(2S)-1-amino-3-[1-(benzenesulfonyl)indol-3-yl]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide (PubChem CID 70093133) has the molecular formula C41H40N4O5S2 and a molecular weight of 732.93 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-amino-3-[1-(benzenesulfonyl)indol-3-yl]-1-oxopropan-2-yl]-methylamino]-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-[1-(benzenesulfonyl)indol-3-yl]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide
• PubChem CID: 70093133
• Molecular Formula: C41H40N4O5S2
• Molecular Weight: 732.93 g/mol
• Exact Mass: 732.24
• IUPAC Name: N-[(2S)-1-[[(2S)-1-amino-3-[1-(benzenesulfonyl)indol-3-yl]-1-oxopropan-2-yl]-methylamino]-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)[C@@H](Cc2cn(S(=O)(=O)c3ccccc3)c3ccccc23)C(N)=O)c1
• InChI: InChI=1S/C41H40N4O5S2/c1-27-20-28(2)22-32(21-27)40(47)44(4)38(23-29-14-16-30(17-15-29)31-18-19-51-26-31)41(48)43(3)37(39(42)46)24-33-25-45(36-13-9-8-12-35(33)36)52(49,50)34-10-6-5-7-11-34/h5-22,25-26,37-38H,23-24H2,1-4H3,(H2,42,46)/t37-,38-/m0/s1
• InChIKey: UBBGKMZLHIOZGQ-UWXQCODUSA-N
• XLogP: 6.46
• TPSA: 122.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.93
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-amino-3-[1-(benzenesulfonyl)indol-3-yl]-1-oxopropan-2-yl]-methylamino]-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-[1-(benzenesulfonyl)indol-3-yl]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide (CID 70093133) is N-[(2S)-1-[[(2S)-1-amino-3-[1-(benzenesulfonyl)indol-3-yl]-1-oxopropan-2-yl]-methylamino]-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-[1-(benzenesulfonyl)indol-3-yl]-1-oxopropan-2-yl]-methylamino]-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-[1-(benzenesulfonyl)indol-3-yl]-1-oxopropan-2-yl]-methylamino]-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)[C@@H](Cc2cn(S(=O)(=O)c3ccccc3)c3ccccc23)C(N)=O)c1.

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

The InChIKey is UBBGKMZLHIOZGQ-UWXQCODUSA-N. The full InChI is InChI=1S/C41H40N4O5S2/c1-27-20-28(2)22-32(21-27)40(47)44(4)38(23-29-14-16-30(17-15-29)31-18-19-51-26-31)41(48)43(3)37(39(42)46)24-33-25-45(36-13-9-8-12-35(33)36)52(49,50)34-10-6-5-7-11-34/h5-22,25-26,37-38H,23-24H2,1-4H3,(H2,42,46)/t37-,38-/m0/s1.

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

N-[(2S)-1-[[(2S)-1-amino-3-[1-(benzenesulfonyl)indol-3-yl]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide has a molecular weight of 732.93 g/mol, XLogP of 6.46, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-1-amino-3-[1-(benzenesulfonyl)indol-3-yl]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide is sourced from PubChem (CID 70093133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).