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

C35H38N4O5 — CID 71185740

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

N-[(2R)-1-[[(2S,3R)-1-[[4-(aminomethyl)phenyl]methylamino]-3-hydroxy-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide (PubChem CID 71185740) has the molecular formula C35H38N4O5 and a molecular weight of 594.71 g/mol. Its IUPAC name is N-[(2R)-1-[[(2S,3R)-1-[[4-(aminomethyl)phenyl]methylamino]-3-hydroxy-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[[(2S,3R)-1-[[4-(aminomethyl)phenyl]methylamino]-3-hydroxy-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide
• PubChem CID: 71185740
• Molecular Formula: C35H38N4O5
• Molecular Weight: 594.71 g/mol
• Exact Mass: 594.28
• IUPAC Name: N-[(2R)-1-[[(2S,3R)-1-[[4-(aminomethyl)phenyl]methylamino]-3-hydroxy-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide
• SMILES: CCOc1ccc(C[C@@H](NC(=O)c2ccccc2)C(=O)N[C@H](C(=O)NCc2ccc(CN)cc2)[C@H](O)c2ccccc2)cc1
• InChI: InChI=1S/C35H38N4O5/c1-2-44-29-19-17-24(18-20-29)21-30(38-33(41)28-11-7-4-8-12-28)34(42)39-31(32(40)27-9-5-3-6-10-27)35(43)37-23-26-15-13-25(22-36)14-16-26/h3-20,30-32,40H,2,21-23,36H2,1H3,(H,37,43)(H,38,41)(H,39,42)/t30-,31+,32-/m1/s1
• InChIKey: BCBPQVFOASQXEY-YKILCQELSA-N
• XLogP: 3.42
• TPSA: 142.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.71
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(2R)-1-[[(2S,3R)-1-[[4-(aminomethyl)phenyl]methylamino]-3-hydroxy-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide (CID 71185740) is N-[(2R)-1-[[(2S,3R)-1-[[4-(aminomethyl)phenyl]methylamino]-3-hydroxy-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide.

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

The canonical SMILES for N-[(2R)-1-[[(2S,3R)-1-[[4-(aminomethyl)phenyl]methylamino]-3-hydroxy-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide is CCOc1ccc(C[C@@H](NC(=O)c2ccccc2)C(=O)N[C@H](C(=O)NCc2ccc(CN)cc2)[C@H](O)c2ccccc2)cc1.

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

The InChIKey is BCBPQVFOASQXEY-YKILCQELSA-N. The full InChI is InChI=1S/C35H38N4O5/c1-2-44-29-19-17-24(18-20-29)21-30(38-33(41)28-11-7-4-8-12-28)34(42)39-31(32(40)27-9-5-3-6-10-27)35(43)37-23-26-15-13-25(22-36)14-16-26/h3-20,30-32,40H,2,21-23,36H2,1H3,(H,37,43)(H,38,41)(H,39,42)/t30-,31+,32-/m1/s1.

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

N-[(2R)-1-[[(2S,3R)-1-[[4-(aminomethyl)phenyl]methylamino]-3-hydroxy-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide has a molecular weight of 594.71 g/mol, XLogP of 3.42, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[[(2S,3R)-1-[[4-(aminomethyl)phenyl]methylamino]-3-hydroxy-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 71185740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).