N-[(2S)-1-(N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2H-tetrazol-5-yl)propan-2-yl]-4-phenylanilino)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide

C37H35N7O3 — CID 18663417

About N-[(2S)-1-(N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2H-tetrazol-5-yl)propan-2-yl]-4-phenylanilino)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide

N-[(2S)-1-(N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2H-tetrazol-5-yl)propan-2-yl]-4-phenylanilino)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide (PubChem CID 18663417) has the molecular formula C37H35N7O3 and a molecular weight of 625.73 g/mol. Its IUPAC name is N-[(2S)-1-(N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2H-tetrazol-5-yl)propan-2-yl]-4-phenylanilino)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2H-tetrazol-5-yl)propan-2-yl]-4-phenylanilino)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide
• PubChem CID: 18663417
• Molecular Formula: C37H35N7O3
• Molecular Weight: 625.73 g/mol
• Exact Mass: 625.28
• IUPAC Name: N-[(2S)-1-(N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2H-tetrazol-5-yl)propan-2-yl]-4-phenylanilino)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide
• SMILES: Cc1cc(C)cc(C(=O)N(C)[C@@H](C)C(=O)N(c2ccc(-c3ccccc3)cc2)[C@@H](Cc2c[nH]c3ccccc23)C(=O)c2nn[nH]n2)c1
• InChI: InChI=1S/C37H35N7O3/c1-23-18-24(2)20-28(19-23)37(47)43(4)25(3)36(46)44(30-16-14-27(15-17-30)26-10-6-5-7-11-26)33(34(45)35-39-41-42-40-35)21-29-22-38-32-13-9-8-12-31(29)32/h5-20,22,25,33,38H,21H2,1-4H3,(H,39,40,41,42)/t25-,33-/m0/s1
• InChIKey: UORNSBXLLKDWLF-JQJBXXCASA-N
• XLogP: 5.95
• TPSA: 127.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.73
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2H-tetrazol-5-yl)propan-2-yl]-4-phenylanilino)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide?

The IUPAC name of N-[(2S)-1-(N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2H-tetrazol-5-yl)propan-2-yl]-4-phenylanilino)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide (CID 18663417) is N-[(2S)-1-(N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2H-tetrazol-5-yl)propan-2-yl]-4-phenylanilino)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide.

What is the SMILES notation for N-[(2S)-1-(N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2H-tetrazol-5-yl)propan-2-yl]-4-phenylanilino)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide?

The canonical SMILES for N-[(2S)-1-(N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2H-tetrazol-5-yl)propan-2-yl]-4-phenylanilino)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide is Cc1cc(C)cc(C(=O)N(C)[C@@H](C)C(=O)N(c2ccc(-c3ccccc3)cc2)[C@@H](Cc2c[nH]c3ccccc23)C(=O)c2nn[nH]n2)c1.

What is the InChIKey of N-[(2S)-1-(N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2H-tetrazol-5-yl)propan-2-yl]-4-phenylanilino)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide?

The InChIKey is UORNSBXLLKDWLF-JQJBXXCASA-N. The full InChI is InChI=1S/C37H35N7O3/c1-23-18-24(2)20-28(19-23)37(47)43(4)25(3)36(46)44(30-16-14-27(15-17-30)26-10-6-5-7-11-26)33(34(45)35-39-41-42-40-35)21-29-22-38-32-13-9-8-12-31(29)32/h5-20,22,25,33,38H,21H2,1-4H3,(H,39,40,41,42)/t25-,33-/m0/s1.

What are the key properties of N-[(2S)-1-(N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2H-tetrazol-5-yl)propan-2-yl]-4-phenylanilino)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide?

N-[(2S)-1-(N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2H-tetrazol-5-yl)propan-2-yl]-4-phenylanilino)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide has a molecular weight of 625.73 g/mol, XLogP of 5.95, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2H-tetrazol-5-yl)propan-2-yl]-4-phenylanilino)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide is sourced from PubChem (CID 18663417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).