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

C35H36Cl2N4O4 — CID 71185771

IUPACN-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2,4-dichlorobenzamide
SMILESCCOc1ccc(C[C@@H](NC(=O)c2ccc(Cl)cc2Cl)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1
InChIInChI=1S/C35H36Cl2N4O4/c1-2-45-28-15-12-24(13-16-28)19-32(40-33(42)29-17-14-27(36)20-30(29)37)35(44)41-31(18-23-6-4-3-5-7-23)34(43)39-22-26-10-8-25(21-38)9-11-26/h3-17,20,31-32H,2,18-19,21-22,38H2,1H3,(H,39,43)(H,40,42)(H,41,44)/t31-,32+/m0/s1
InChIKeyNXZSBRDPYXWYMY-AJQTZOPKSA-N
MW647.60 g/mol
LogP5.24
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]-2,4-dichlorobenzamide

N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2,4-dichlorobenzamide (PubChem CID 71185771) has the molecular formula C35H36Cl2N4O4 and a molecular weight of 647.60 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]-2,4-dichlorobenzamide.

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]-2,4-dichlorobenzamide
PubChem CID71185771
Molecular FormulaC35H36Cl2N4O4
Molecular Weight647.60 g/mol
Exact Mass646.21
IUPAC NameN-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2,4-dichlorobenzamide
SMILESCCOc1ccc(C[C@@H](NC(=O)c2ccc(Cl)cc2Cl)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1
InChIInChI=1S/C35H36Cl2N4O4/c1-2-45-28-15-12-24(13-16-28)19-32(40-33(42)29-17-14-27(36)20-30(29)37)35(44)41-31(18-23-6-4-3-5-7-23)34(43)39-22-26-10-8-25(21-38)9-11-26/h3-17,20,31-32H,2,18-19,21-22,38H2,1H3,(H,39,43)(H,40,42)(H,41,44)/t31-,32+/m0/s1
InChIKeyNXZSBRDPYXWYMY-AJQTZOPKSA-N
XLogP5.24
TPSA122.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.60
LogP ≤ 55.24
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]-2,4-dichlorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-2,4-dichlorobenzamide?
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]-2,4-dichlorobenzamide (CID 71185771) is N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2,4-dichlorobenzamide.
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]-2,4-dichlorobenzamide?
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]-2,4-dichlorobenzamide is CCOc1ccc(C[C@@H](NC(=O)c2ccc(Cl)cc2Cl)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]-2,4-dichlorobenzamide?
The InChIKey is NXZSBRDPYXWYMY-AJQTZOPKSA-N. The full InChI is InChI=1S/C35H36Cl2N4O4/c1-2-45-28-15-12-24(13-16-28)19-32(40-33(42)29-17-14-27(36)20-30(29)37)35(44)41-31(18-23-6-4-3-5-7-23)34(43)39-22-26-10-8-25(21-38)9-11-26/h3-17,20,31-32H,2,18-19,21-22,38H2,1H3,(H,39,43)(H,40,42)(H,41,44)/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]-2,4-dichlorobenzamide?
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2,4-dichlorobenzamide has a molecular weight of 647.60 g/mol, XLogP of 5.24, 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]-2,4-dichlorobenzamide is sourced from PubChem (CID 71185771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).