benzyl N-[(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentyl]carbamate

C32H42F3N5O5 — CID 15948449

About benzyl N-[(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentyl]carbamate

benzyl N-[(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentyl]carbamate (PubChem CID 15948449) has the molecular formula C32H42F3N5O5 and a molecular weight of 633.71 g/mol. Its IUPAC name is benzyl N-[(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentyl]carbamate
• PubChem CID: 15948449
• Molecular Formula: C32H42F3N5O5
• Molecular Weight: 633.71 g/mol
• Exact Mass: 633.31
• IUPAC Name: benzyl N-[(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentyl]carbamate
• SMILES: CN[C@@H](C)C(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)C(F)(F)F
• InChI: InChI=1S/C32H42F3N5O5/c1-23(36-2)28(41)38-27(16-9-18-37-31(44)45-22-25-13-7-4-8-14-25)29(42)40-19-10-15-26(40)21-39(30(43)32(33,34)35)20-17-24-11-5-3-6-12-24/h3-8,11-14,23,26-27,36H,9-10,15-22H2,1-2H3,(H,37,44)(H,38,41)/t23-,26-,27-/m0/s1
• InChIKey: XIKIQZYEVNZPFY-YGPDHOBYSA-N
• XLogP: 3.41
• TPSA: 120.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.71
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentyl]carbamate?

The IUPAC name of benzyl N-[(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentyl]carbamate (CID 15948449) is benzyl N-[(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentyl]carbamate.

What is the SMILES notation for benzyl N-[(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentyl]carbamate?

The canonical SMILES for benzyl N-[(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentyl]carbamate is CN[C@@H](C)C(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)C(F)(F)F.

What is the InChIKey of benzyl N-[(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentyl]carbamate?

The InChIKey is XIKIQZYEVNZPFY-YGPDHOBYSA-N. The full InChI is InChI=1S/C32H42F3N5O5/c1-23(36-2)28(41)38-27(16-9-18-37-31(44)45-22-25-13-7-4-8-14-25)29(42)40-19-10-15-26(40)21-39(30(43)32(33,34)35)20-17-24-11-5-3-6-12-24/h3-8,11-14,23,26-27,36H,9-10,15-22H2,1-2H3,(H,37,44)(H,38,41)/t23-,26-,27-/m0/s1.

What are the key properties of benzyl N-[(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentyl]carbamate?

benzyl N-[(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentyl]carbamate has a molecular weight of 633.71 g/mol, XLogP of 3.41, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentyl]carbamate is sourced from PubChem (CID 15948449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).