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

C33H33N5O4 — CID 174364660

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

N-[(2S)-1-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide (PubChem CID 174364660) has the molecular formula C33H33N5O4 and a molecular weight of 563.66 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide
• PubChem CID: 174364660
• Molecular Formula: C33H33N5O4
• Molecular Weight: 563.66 g/mol
• Exact Mass: 563.25
• IUPAC Name: N-[(2S)-1-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide
• SMILES: Cc1cc(C)cc(C(=O)N(C)[C@@H](Cc2ccc(-c3ccno3)cc2)C(=O)NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)c1
• InChI: InChI=1S/C33H33N5O4/c1-20-14-21(2)16-24(15-20)33(41)38(3)29(17-22-8-10-23(11-9-22)30-12-13-36-42-30)32(40)37-31(39)27(34)18-25-19-35-28-7-5-4-6-26(25)28/h4-16,19,27,29,35H,17-18,34H2,1-3H3,(H,37,39,40)/t27-,29-/m0/s1
• InChIKey: CIKUXXYMPTXOBL-YTMVLYRLSA-N
• XLogP: 4.34
• TPSA: 134.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.66
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-1-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide (CID 174364660) is N-[(2S)-1-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide.

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

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

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

The InChIKey is CIKUXXYMPTXOBL-YTMVLYRLSA-N. The full InChI is InChI=1S/C33H33N5O4/c1-20-14-21(2)16-24(15-20)33(41)38(3)29(17-22-8-10-23(11-9-22)30-12-13-36-42-30)32(40)37-31(39)27(34)18-25-19-35-28-7-5-4-6-26(25)28/h4-16,19,27,29,35H,17-18,34H2,1-3H3,(H,37,39,40)/t27-,29-/m0/s1.

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

N-[(2S)-1-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide has a molecular weight of 563.66 g/mol, XLogP of 4.34, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide is sourced from PubChem (CID 174364660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).