(2S)-2-(methylamino)-N-[1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]-3-(4-phenylmethoxyphenyl)propan-2-yl]propanamide

C35H41F3N4O4 — CID 143330219

About (2S)-2-(methylamino)-N-[1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]-3-(4-phenylmethoxyphenyl)propan-2-yl]propanamide

(2S)-2-(methylamino)-N-[1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]-3-(4-phenylmethoxyphenyl)propan-2-yl]propanamide (PubChem CID 143330219) has the molecular formula C35H41F3N4O4 and a molecular weight of 638.73 g/mol. Its IUPAC name is (2S)-2-(methylamino)-N-[1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]-3-(4-phenylmethoxyphenyl)propan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-(methylamino)-N-[1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]-3-(4-phenylmethoxyphenyl)propan-2-yl]propanamide
• PubChem CID: 143330219
• Molecular Formula: C35H41F3N4O4
• Molecular Weight: 638.73 g/mol
• Exact Mass: 638.31
• IUPAC Name: (2S)-2-(methylamino)-N-[1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]-3-(4-phenylmethoxyphenyl)propan-2-yl]propanamide
• SMILES: CN[C@@H](C)C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)C(F)(F)F
• InChI: InChI=1S/C35H41F3N4O4/c1-25(39-2)32(43)40-31(22-27-15-17-30(18-16-27)46-24-28-12-7-4-8-13-28)33(44)42-20-9-14-29(42)23-41(34(45)35(36,37)38)21-19-26-10-5-3-6-11-26/h3-8,10-13,15-18,25,29,31,39H,9,14,19-24H2,1-2H3,(H,40,43)/t25-,29-,31?/m0/s1
• InChIKey: FQLOOKPWRDUZNM-JWFRVCKNSA-N
• XLogP: 4.53
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.73
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-N-[1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]-3-(4-phenylmethoxyphenyl)propan-2-yl]propanamide?

The IUPAC name of (2S)-2-(methylamino)-N-[1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]-3-(4-phenylmethoxyphenyl)propan-2-yl]propanamide (CID 143330219) is (2S)-2-(methylamino)-N-[1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]-3-(4-phenylmethoxyphenyl)propan-2-yl]propanamide.

What is the SMILES notation for (2S)-2-(methylamino)-N-[1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]-3-(4-phenylmethoxyphenyl)propan-2-yl]propanamide?

The canonical SMILES for (2S)-2-(methylamino)-N-[1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]-3-(4-phenylmethoxyphenyl)propan-2-yl]propanamide is CN[C@@H](C)C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)C(F)(F)F.

What is the InChIKey of (2S)-2-(methylamino)-N-[1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]-3-(4-phenylmethoxyphenyl)propan-2-yl]propanamide?

The InChIKey is FQLOOKPWRDUZNM-JWFRVCKNSA-N. The full InChI is InChI=1S/C35H41F3N4O4/c1-25(39-2)32(43)40-31(22-27-15-17-30(18-16-27)46-24-28-12-7-4-8-13-28)33(44)42-20-9-14-29(42)23-41(34(45)35(36,37)38)21-19-26-10-5-3-6-11-26/h3-8,10-13,15-18,25,29,31,39H,9,14,19-24H2,1-2H3,(H,40,43)/t25-,29-,31?/m0/s1.

What are the key properties of (2S)-2-(methylamino)-N-[1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]-3-(4-phenylmethoxyphenyl)propan-2-yl]propanamide?

(2S)-2-(methylamino)-N-[1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]-3-(4-phenylmethoxyphenyl)propan-2-yl]propanamide has a molecular weight of 638.73 g/mol, XLogP of 4.53, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(methylamino)-N-[1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]-3-(4-phenylmethoxyphenyl)propan-2-yl]propanamide is sourced from PubChem (CID 143330219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).