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

C38H35N5O6S — CID 70096351

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

N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N-(benzenesulfonyl)-3,5-dimethylbenzamide (PubChem CID 70096351) has the molecular formula C38H35N5O6S and a molecular weight of 689.79 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N-(benzenesulfonyl)-3,5-dimethylbenzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N-(benzenesulfonyl)-3,5-dimethylbenzamide
• PubChem CID: 70096351
• Molecular Formula: C38H35N5O6S
• Molecular Weight: 689.79 g/mol
• Exact Mass: 689.23
• IUPAC Name: N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N-(benzenesulfonyl)-3,5-dimethylbenzamide
• SMILES: Cc1cc(C)cc(C(=O)N([C@@H](Cc2ccc(-c3ccno3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)S(=O)(=O)c2ccccc2)c1
• InChI: InChI=1S/C38H35N5O6S/c1-24-18-25(2)20-28(19-24)38(46)43(50(47,48)30-8-4-3-5-9-30)34(21-26-12-14-27(15-13-26)35-16-17-41-49-35)37(45)42-33(36(39)44)22-29-23-40-32-11-7-6-10-31(29)32/h3-20,23,33-34,40H,21-22H2,1-2H3,(H2,39,44)(H,42,45)/t33-,34-/m0/s1
• InChIKey: TYYVIXWFCDMKDM-HEVIKAOCSA-N
• XLogP: 5.09
• TPSA: 168.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.79
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
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]amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N-(benzenesulfonyl)-3,5-dimethylbenzamide?

The IUPAC name of N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N-(benzenesulfonyl)-3,5-dimethylbenzamide (CID 70096351) is N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N-(benzenesulfonyl)-3,5-dimethylbenzamide.

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

The canonical SMILES for N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N-(benzenesulfonyl)-3,5-dimethylbenzamide is Cc1cc(C)cc(C(=O)N([C@@H](Cc2ccc(-c3ccno3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)S(=O)(=O)c2ccccc2)c1.

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

The InChIKey is TYYVIXWFCDMKDM-HEVIKAOCSA-N. The full InChI is InChI=1S/C38H35N5O6S/c1-24-18-25(2)20-28(19-24)38(46)43(50(47,48)30-8-4-3-5-9-30)34(21-26-12-14-27(15-13-26)35-16-17-41-49-35)37(45)42-33(36(39)44)22-29-23-40-32-11-7-6-10-31(29)32/h3-20,23,33-34,40H,21-22H2,1-2H3,(H2,39,44)(H,42,45)/t33-,34-/m0/s1.

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

N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N-(benzenesulfonyl)-3,5-dimethylbenzamide has a molecular weight of 689.79 g/mol, XLogP of 5.09, 12 rotatable bonds, 3 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]amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N-(benzenesulfonyl)-3,5-dimethylbenzamide is sourced from PubChem (CID 70096351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).