N-[(2R)-1-[[4-(aminomethyl)phenyl]methylcarbamoyl-(2-phenylethyl)amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2-chlorobenzamide

C35H37ClN4O4 — CID 71185747

IUPACN-[(2R)-1-[[4-(aminomethyl)phenyl]methylcarbamoyl-(2-phenylethyl)amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2-chlorobenzamide
SMILESCCOc1ccc(C[C@@H](NC(=O)c2ccccc2Cl)C(=O)N(CCc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1
InChIInChI=1S/C35H37ClN4O4/c1-2-44-29-18-16-26(17-19-29)22-32(39-33(41)30-10-6-7-11-31(30)36)34(42)40(21-20-25-8-4-3-5-9-25)35(43)38-24-28-14-12-27(23-37)13-15-28/h3-19,32H,2,20-24,37H2,1H3,(H,38,43)(H,39,41)/t32-/m1/s1
InChIKeyULBXGKIFCVXMOS-JGCGQSQUSA-N
MW613.16 g/mol
LogP5.52
Rot. Bonds13

About N-[(2R)-1-[[4-(aminomethyl)phenyl]methylcarbamoyl-(2-phenylethyl)amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2-chlorobenzamide

N-[(2R)-1-[[4-(aminomethyl)phenyl]methylcarbamoyl-(2-phenylethyl)amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2-chlorobenzamide (PubChem CID 71185747) has the molecular formula C35H37ClN4O4 and a molecular weight of 613.16 g/mol. Its IUPAC name is N-[(2R)-1-[[4-(aminomethyl)phenyl]methylcarbamoyl-(2-phenylethyl)amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[(2R)-1-[[4-(aminomethyl)phenyl]methylcarbamoyl-(2-phenylethyl)amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2-chlorobenzamide
PubChem CID71185747
Molecular FormulaC35H37ClN4O4
Molecular Weight613.16 g/mol
Exact Mass612.25
IUPAC NameN-[(2R)-1-[[4-(aminomethyl)phenyl]methylcarbamoyl-(2-phenylethyl)amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2-chlorobenzamide
SMILESCCOc1ccc(C[C@@H](NC(=O)c2ccccc2Cl)C(=O)N(CCc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1
InChIInChI=1S/C35H37ClN4O4/c1-2-44-29-18-16-26(17-19-29)22-32(39-33(41)30-10-6-7-11-31(30)36)34(42)40(21-20-25-8-4-3-5-9-25)35(43)38-24-28-14-12-27(23-37)13-15-28/h3-19,32H,2,20-24,37H2,1H3,(H,38,43)(H,39,41)/t32-/m1/s1
InChIKeyULBXGKIFCVXMOS-JGCGQSQUSA-N
XLogP5.52
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.16
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-1-[[4-(2-aminoethyl)phenyl]methylcarbamoyl-(2-phenylethyl)amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide;hydrochloride
CID 90281700
N-[(2R)-1-[[4-(aminomethyl)phenyl]methylcarbamoyl-(2-thiophen-2-ylethyl)amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide
CID 71185683
benzyl N-[(2R)-3-(4-ethoxyphenyl)-1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl-(2-phenylethyl)amino]-1-oxopropan-2-yl]carbamate
CID 71185588
2-[(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 140648421
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2,6-dichloropyridine-3-carboxamide
CID 71499475
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
(2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-[[3-(4-ethoxyphenyl)-2-(methylamino)propanoyl]amino]-3-phenylpropanamide
CID 71186099
(2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-[[(2R)-2-(benzylcarbamoylamino)-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenylpropanamide
CID 71186043
(2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-[[2-(dimethylamino)-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenylpropanamide
CID 71185945
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-4-phenylbutanamide
CID 71185839
ethyl 2-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 43877551
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2,3,6-trifluoropyridine-4-carboxamide
CID 71185751

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[4-(aminomethyl)phenyl]methylcarbamoyl-(2-phenylethyl)amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2-chlorobenzamide?
The IUPAC name of N-[(2R)-1-[[4-(aminomethyl)phenyl]methylcarbamoyl-(2-phenylethyl)amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2-chlorobenzamide (CID 71185747) is N-[(2R)-1-[[4-(aminomethyl)phenyl]methylcarbamoyl-(2-phenylethyl)amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2-chlorobenzamide.
What is the SMILES notation for N-[(2R)-1-[[4-(aminomethyl)phenyl]methylcarbamoyl-(2-phenylethyl)amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2-chlorobenzamide?
The canonical SMILES for N-[(2R)-1-[[4-(aminomethyl)phenyl]methylcarbamoyl-(2-phenylethyl)amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2-chlorobenzamide is CCOc1ccc(C[C@@H](NC(=O)c2ccccc2Cl)C(=O)N(CCc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1.
What is the InChIKey of N-[(2R)-1-[[4-(aminomethyl)phenyl]methylcarbamoyl-(2-phenylethyl)amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2-chlorobenzamide?
The InChIKey is ULBXGKIFCVXMOS-JGCGQSQUSA-N. The full InChI is InChI=1S/C35H37ClN4O4/c1-2-44-29-18-16-26(17-19-29)22-32(39-33(41)30-10-6-7-11-31(30)36)34(42)40(21-20-25-8-4-3-5-9-25)35(43)38-24-28-14-12-27(23-37)13-15-28/h3-19,32H,2,20-24,37H2,1H3,(H,38,43)(H,39,41)/t32-/m1/s1.
What are the key properties of N-[(2R)-1-[[4-(aminomethyl)phenyl]methylcarbamoyl-(2-phenylethyl)amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2-chlorobenzamide?
N-[(2R)-1-[[4-(aminomethyl)phenyl]methylcarbamoyl-(2-phenylethyl)amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2-chlorobenzamide has a molecular weight of 613.16 g/mol, XLogP of 5.52, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[[4-(aminomethyl)phenyl]methylcarbamoyl-(2-phenylethyl)amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2-chlorobenzamide is sourced from PubChem (CID 71185747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).