N-[(2R)-1-[[4-(aminomethyl)phenyl]methylcarbamoyl-(2-thiophen-2-ylethyl)amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide

C33H36N4O4S — CID 71185683

IUPACN-[(2R)-1-[[4-(aminomethyl)phenyl]methylcarbamoyl-(2-thiophen-2-ylethyl)amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide
SMILESCCOc1ccc(C[C@@H](NC(=O)c2ccccc2)C(=O)N(CCc2cccs2)C(=O)NCc2ccc(CN)cc2)cc1
InChIInChI=1S/C33H36N4O4S/c1-2-41-28-16-14-24(15-17-28)21-30(36-31(38)27-7-4-3-5-8-27)32(39)37(19-18-29-9-6-20-42-29)33(40)35-23-26-12-10-25(22-34)11-13-26/h3-17,20,30H,2,18-19,21-23,34H2,1H3,(H,35,40)(H,36,38)/t30-/m1/s1
InChIKeyKLEITEWENYLFEF-SSEXGKCCSA-N
MW584.74 g/mol
LogP4.93
Rot. Bonds13

About N-[(2R)-1-[[4-(aminomethyl)phenyl]methylcarbamoyl-(2-thiophen-2-ylethyl)amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide

N-[(2R)-1-[[4-(aminomethyl)phenyl]methylcarbamoyl-(2-thiophen-2-ylethyl)amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide (PubChem CID 71185683) has the molecular formula C33H36N4O4S and a molecular weight of 584.74 g/mol. Its IUPAC name is N-[(2R)-1-[[4-(aminomethyl)phenyl]methylcarbamoyl-(2-thiophen-2-ylethyl)amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2R)-1-[[4-(aminomethyl)phenyl]methylcarbamoyl-(2-thiophen-2-ylethyl)amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide
PubChem CID71185683
Molecular FormulaC33H36N4O4S
Molecular Weight584.74 g/mol
Exact Mass584.25
IUPAC NameN-[(2R)-1-[[4-(aminomethyl)phenyl]methylcarbamoyl-(2-thiophen-2-ylethyl)amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide
SMILESCCOc1ccc(C[C@@H](NC(=O)c2ccccc2)C(=O)N(CCc2cccs2)C(=O)NCc2ccc(CN)cc2)cc1
InChIInChI=1S/C33H36N4O4S/c1-2-41-28-16-14-24(15-17-28)21-30(36-31(38)27-7-4-3-5-8-27)32(39)37(19-18-29-9-6-20-42-29)33(40)35-23-26-12-10-25(22-34)11-13-26/h3-17,20,30H,2,18-19,21-23,34H2,1H3,(H,35,40)(H,36,38)/t30-/m1/s1
InChIKeyKLEITEWENYLFEF-SSEXGKCCSA-N
XLogP4.93
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.74
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-phenylethyl)amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2-chlorobenzamide
CID 71185747
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
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
N-[(2S)-3-[[(2S)-3-[[4-(aminomethyl)phenyl]methylamino]-3-oxo-2-thiophen-2-ylpropyl]amino]-2-(4-ethoxyphenyl)-3-oxopropyl]benzamide
CID 71185688
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 71499221
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-(trifluoromethyl)benzamide
CID 71185601
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-4-methoxybenzamide
CID 71499401
(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-[[3-(4-ethoxyphenyl)-2-(methylamino)propanoyl]amino]-3-phenylpropanamide
CID 71186099
N-[[4-(aminomethyl)phenyl]methyl]-4-ethoxybenzamide
CID 60918064
(2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-[[2-(dimethylamino)-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenylpropanamide
CID 71185945

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[4-(aminomethyl)phenyl]methylcarbamoyl-(2-thiophen-2-ylethyl)amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide?
The IUPAC name of N-[(2R)-1-[[4-(aminomethyl)phenyl]methylcarbamoyl-(2-thiophen-2-ylethyl)amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide (CID 71185683) is N-[(2R)-1-[[4-(aminomethyl)phenyl]methylcarbamoyl-(2-thiophen-2-ylethyl)amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for N-[(2R)-1-[[4-(aminomethyl)phenyl]methylcarbamoyl-(2-thiophen-2-ylethyl)amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide?
The canonical SMILES for N-[(2R)-1-[[4-(aminomethyl)phenyl]methylcarbamoyl-(2-thiophen-2-ylethyl)amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide is CCOc1ccc(C[C@@H](NC(=O)c2ccccc2)C(=O)N(CCc2cccs2)C(=O)NCc2ccc(CN)cc2)cc1.
What is the InChIKey of N-[(2R)-1-[[4-(aminomethyl)phenyl]methylcarbamoyl-(2-thiophen-2-ylethyl)amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide?
The InChIKey is KLEITEWENYLFEF-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H36N4O4S/c1-2-41-28-16-14-24(15-17-28)21-30(36-31(38)27-7-4-3-5-8-27)32(39)37(19-18-29-9-6-20-42-29)33(40)35-23-26-12-10-25(22-34)11-13-26/h3-17,20,30H,2,18-19,21-23,34H2,1H3,(H,35,40)(H,36,38)/t30-/m1/s1.
What are the key properties of N-[(2R)-1-[[4-(aminomethyl)phenyl]methylcarbamoyl-(2-thiophen-2-ylethyl)amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide?
N-[(2R)-1-[[4-(aminomethyl)phenyl]methylcarbamoyl-(2-thiophen-2-ylethyl)amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide has a molecular weight of 584.74 g/mol, XLogP of 4.93, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[[4-(aminomethyl)phenyl]methylcarbamoyl-(2-thiophen-2-ylethyl)amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 71185683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).