N-[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-[4-(1,2-oxazol-3-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide

C39H37N5O6S — CID 174376574

About N-[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-[4-(1,2-oxazol-3-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide

N-[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-[4-(1,2-oxazol-3-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide (PubChem CID 174376574) has the molecular formula C39H37N5O6S and a molecular weight of 703.82 g/mol. Its IUPAC name is N-[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-[4-(1,2-oxazol-3-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-[4-(1,2-oxazol-3-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide
• PubChem CID: 174376574
• Molecular Formula: C39H37N5O6S
• Molecular Weight: 703.82 g/mol
• Exact Mass: 703.25
• IUPAC Name: N-[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-[4-(1,2-oxazol-3-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide
• SMILES: Cc1cc(C)cc(C(=O)N(C)[C@H](Cc2ccc(-c3ccon3)cc2)C(=O)N([C@@H](Cc2c[nH]c3ccccc23)C(N)=O)S(=O)(=O)c2ccccc2)c1
• InChI: InChI=1S/C39H37N5O6S/c1-25-19-26(2)21-29(20-25)38(46)43(3)36(22-27-13-15-28(16-14-27)33-17-18-50-42-33)39(47)44(51(48,49)31-9-5-4-6-10-31)35(37(40)45)23-30-24-41-34-12-8-7-11-32(30)34/h4-21,24,35-36,41H,22-23H2,1-3H3,(H2,40,45)/t35-,36+/m0/s1
• InChIKey: PXFXBLQHTYIDQG-MPQUPPDSSA-N
• XLogP: 5.44
• TPSA: 159.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.82
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-[4-(1,2-oxazol-3-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide?

The IUPAC name of N-[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-[4-(1,2-oxazol-3-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide (CID 174376574) is N-[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-[4-(1,2-oxazol-3-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide.

What is the SMILES notation for N-[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-[4-(1,2-oxazol-3-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide?

The canonical SMILES for N-[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-[4-(1,2-oxazol-3-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide is Cc1cc(C)cc(C(=O)N(C)[C@H](Cc2ccc(-c3ccon3)cc2)C(=O)N([C@@H](Cc2c[nH]c3ccccc23)C(N)=O)S(=O)(=O)c2ccccc2)c1.

What is the InChIKey of N-[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-[4-(1,2-oxazol-3-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide?

The InChIKey is PXFXBLQHTYIDQG-MPQUPPDSSA-N. The full InChI is InChI=1S/C39H37N5O6S/c1-25-19-26(2)21-29(20-25)38(46)43(3)36(22-27-13-15-28(16-14-27)33-17-18-50-42-33)39(47)44(51(48,49)31-9-5-4-6-10-31)35(37(40)45)23-30-24-41-34-12-8-7-11-32(30)34/h4-21,24,35-36,41H,22-23H2,1-3H3,(H2,40,45)/t35-,36+/m0/s1.

What are the key properties of N-[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-[4-(1,2-oxazol-3-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide?

N-[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-[4-(1,2-oxazol-3-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide has a molecular weight of 703.82 g/mol, XLogP of 5.44, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-[4-(1,2-oxazol-3-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide is sourced from PubChem (CID 174376574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).