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

C35H38N4O4 — CID 71185716

IUPACN-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide
SMILESCCOc1ccc(C[C@@H](NC(=O)c2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1
InChIInChI=1S/C35H38N4O4/c1-2-43-30-19-17-26(18-20-30)22-32(38-33(40)29-11-7-4-8-12-29)35(42)39-31(21-25-9-5-3-6-10-25)34(41)37-24-28-15-13-27(23-36)14-16-28/h3-20,31-32H,2,21-24,36H2,1H3,(H,37,41)(H,38,40)(H,39,42)/t31-,32+/m0/s1
InChIKeyUCIXIQRCAGGOJY-AJQTZOPKSA-N
MW578.71 g/mol
LogP3.93
Rot. Bonds14

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

N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide (PubChem CID 71185716) has the molecular formula C35H38N4O4 and a molecular weight of 578.71 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]benzamide.

Molecular Properties

Compound NameN-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide
PubChem CID71185716
Molecular FormulaC35H38N4O4
Molecular Weight578.71 g/mol
Exact Mass578.29
IUPAC NameN-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide
SMILESCCOc1ccc(C[C@@H](NC(=O)c2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1
InChIInChI=1S/C35H38N4O4/c1-2-43-30-19-17-26(18-20-30)22-32(38-33(40)29-11-7-4-8-12-29)35(42)39-31(21-25-9-5-3-6-10-25)34(41)37-24-28-15-13-27(23-36)14-16-28/h3-20,31-32H,2,21-24,36H2,1H3,(H,37,41)(H,38,40)(H,39,42)/t31-,32+/m0/s1
InChIKeyUCIXIQRCAGGOJY-AJQTZOPKSA-N
XLogP3.93
TPSA122.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.71
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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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]benzamide?
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]benzamide (CID 71185716) is N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-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)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide?
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]benzamide is CCOc1ccc(C[C@@H](NC(=O)c2ccccc2)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]benzamide?
The InChIKey is UCIXIQRCAGGOJY-AJQTZOPKSA-N. The full InChI is InChI=1S/C35H38N4O4/c1-2-43-30-19-17-26(18-20-30)22-32(38-33(40)29-11-7-4-8-12-29)35(42)39-31(21-25-9-5-3-6-10-25)34(41)37-24-28-15-13-27(23-36)14-16-28/h3-20,31-32H,2,21-24,36H2,1H3,(H,37,41)(H,38,40)(H,39,42)/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]benzamide?
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide has a molecular weight of 578.71 g/mol, XLogP of 3.93, 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]benzamide is sourced from PubChem (CID 71185716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).