N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-chlorobenzamide

C35H37ClN4O4 — CID 71185964

About N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-chlorobenzamide

N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-chlorobenzamide (PubChem CID 71185964) has the molecular formula C35H37ClN4O4 and a molecular weight of 613.16 g/mol. Its IUPAC name is N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-chlorobenzamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-chlorobenzamide
• PubChem CID: 71185964
• Molecular Formula: C35H37ClN4O4
• Molecular Weight: 613.16 g/mol
• Exact Mass: 612.25
• IUPAC Name: N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-chlorobenzamide
• SMILES: CCOc1ccc(C[C@@H](NC(=O)c2cccc(Cl)c2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1
• InChI: InChI=1S/C35H37ClN4O4/c1-2-44-30-17-15-25(16-18-30)20-32(39-33(41)28-9-6-10-29(36)21-28)35(43)40-31(19-24-7-4-3-5-8-24)34(42)38-23-27-13-11-26(22-37)12-14-27/h3-18,21,31-32H,2,19-20,22-23,37H2,1H3,(H,38,42)(H,39,41)(H,40,43)/t31-,32+/m0/s1
• InChIKey: SGUFCVJNEPZKMW-AJQTZOPKSA-N
• XLogP: 4.58
• TPSA: 122.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.16
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-chlorobenzamide?

The IUPAC name of N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-chlorobenzamide (CID 71185964) is N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-chlorobenzamide.

What is the SMILES notation for N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-chlorobenzamide?

The canonical SMILES for N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-chlorobenzamide is CCOc1ccc(C[C@@H](NC(=O)c2cccc(Cl)c2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1.

What is the InChIKey of N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-chlorobenzamide?

The InChIKey is SGUFCVJNEPZKMW-AJQTZOPKSA-N. The full InChI is InChI=1S/C35H37ClN4O4/c1-2-44-30-17-15-25(16-18-30)20-32(39-33(41)28-9-6-10-29(36)21-28)35(43)40-31(19-24-7-4-3-5-8-24)34(42)38-23-27-13-11-26(22-37)12-14-27/h3-18,21,31-32H,2,19-20,22-23,37H2,1H3,(H,38,42)(H,39,41)(H,40,43)/t31-,32+/m0/s1.

What are the key properties of N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-chlorobenzamide?

N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-chlorobenzamide has a molecular weight of 613.16 g/mol, XLogP of 4.58, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-chlorobenzamide is sourced from PubChem (CID 71185964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).