N-[(2S)-3-[[(2S)-3-[[4-(aminomethyl)phenyl]methylamino]-3-oxo-2-thiophen-2-ylpropyl]amino]-2-(4-ethoxyphenyl)-3-oxopropyl]benzamide

C33H36N4O4S — CID 71185688

IUPACN-[(2S)-3-[[(2S)-3-[[4-(aminomethyl)phenyl]methylamino]-3-oxo-2-thiophen-2-ylpropyl]amino]-2-(4-ethoxyphenyl)-3-oxopropyl]benzamide
SMILESCCOc1ccc([C@@H](CNC(=O)c2ccccc2)C(=O)NC[C@@H](C(=O)NCc2ccc(CN)cc2)c2cccs2)cc1
InChIInChI=1S/C33H36N4O4S/c1-2-41-27-16-14-25(15-17-27)28(21-36-31(38)26-7-4-3-5-8-26)32(39)37-22-29(30-9-6-18-42-30)33(40)35-20-24-12-10-23(19-34)11-13-24/h3-18,28-29H,2,19-22,34H2,1H3,(H,35,40)(H,36,38)(H,37,39)/t28-,29-/m1/s1
InChIKeyRYPLANPALWFCHG-FQLXRVMXSA-N
MW584.74 g/mol
LogP4.34
Rot. Bonds14

About N-[(2S)-3-[[(2S)-3-[[4-(aminomethyl)phenyl]methylamino]-3-oxo-2-thiophen-2-ylpropyl]amino]-2-(4-ethoxyphenyl)-3-oxopropyl]benzamide

N-[(2S)-3-[[(2S)-3-[[4-(aminomethyl)phenyl]methylamino]-3-oxo-2-thiophen-2-ylpropyl]amino]-2-(4-ethoxyphenyl)-3-oxopropyl]benzamide (PubChem CID 71185688) has the molecular formula C33H36N4O4S and a molecular weight of 584.74 g/mol. Its IUPAC name is N-[(2S)-3-[[(2S)-3-[[4-(aminomethyl)phenyl]methylamino]-3-oxo-2-thiophen-2-ylpropyl]amino]-2-(4-ethoxyphenyl)-3-oxopropyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-3-[[(2S)-3-[[4-(aminomethyl)phenyl]methylamino]-3-oxo-2-thiophen-2-ylpropyl]amino]-2-(4-ethoxyphenyl)-3-oxopropyl]benzamide
PubChem CID71185688
Molecular FormulaC33H36N4O4S
Molecular Weight584.74 g/mol
Exact Mass584.25
IUPAC NameN-[(2S)-3-[[(2S)-3-[[4-(aminomethyl)phenyl]methylamino]-3-oxo-2-thiophen-2-ylpropyl]amino]-2-(4-ethoxyphenyl)-3-oxopropyl]benzamide
SMILESCCOc1ccc([C@@H](CNC(=O)c2ccccc2)C(=O)NC[C@@H](C(=O)NCc2ccc(CN)cc2)c2cccs2)cc1
InChIInChI=1S/C33H36N4O4S/c1-2-41-27-16-14-25(15-17-27)28(21-36-31(38)26-7-4-3-5-8-26)32(39)37-22-29(30-9-6-18-42-30)33(40)35-20-24-12-10-23(19-34)11-13-24/h3-18,28-29H,2,19-22,34H2,1H3,(H,35,40)(H,36,38)(H,37,39)/t28-,29-/m1/s1
InChIKeyRYPLANPALWFCHG-FQLXRVMXSA-N
XLogP4.34
TPSA122.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.74
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-3-[[(2S)-3-[[4-(aminomethyl)phenyl]methylamino]-3-oxo-2-thiophen-2-ylpropyl]amino]-2-(4-ethoxyphenyl)-3-oxopropyl]benzamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[(2R)-3-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-2-(4-ethoxyphenyl)-3-oxopropyl]-4-methylbenzamide
CID 154498544
N-[[4-(aminomethyl)phenyl]methyl]-4-ethoxybenzamide
CID 60918064
N-[(2R)-1-[[4-(aminomethyl)phenyl]methylcarbamoyl-(2-thiophen-2-ylethyl)amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide
CID 71185683
4-ethoxy-N-[[4-[[(4-ethoxybenzoyl)amino]methyl]phenyl]methyl]benzamide
CID 3528873
2-(benzamidomethyl)-3-(4-ethoxyphenyl)propanoic acid
CID 119231910
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-benzyl-2-(4-methoxyphenyl)-3-thiophen-2-ylpropanamide
CID 110296909
(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
2-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-thiophen-2-ylpropanamide
CID 110296913
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
(2S,3S)-2-[[2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-N-[[4-(aminomethyl)phenyl]methyl]-3-hydroxy-3-phenylpropanamide
CID 90302016

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[[(2S)-3-[[4-(aminomethyl)phenyl]methylamino]-3-oxo-2-thiophen-2-ylpropyl]amino]-2-(4-ethoxyphenyl)-3-oxopropyl]benzamide?
The IUPAC name of N-[(2S)-3-[[(2S)-3-[[4-(aminomethyl)phenyl]methylamino]-3-oxo-2-thiophen-2-ylpropyl]amino]-2-(4-ethoxyphenyl)-3-oxopropyl]benzamide (CID 71185688) is N-[(2S)-3-[[(2S)-3-[[4-(aminomethyl)phenyl]methylamino]-3-oxo-2-thiophen-2-ylpropyl]amino]-2-(4-ethoxyphenyl)-3-oxopropyl]benzamide.
What is the SMILES notation for N-[(2S)-3-[[(2S)-3-[[4-(aminomethyl)phenyl]methylamino]-3-oxo-2-thiophen-2-ylpropyl]amino]-2-(4-ethoxyphenyl)-3-oxopropyl]benzamide?
The canonical SMILES for N-[(2S)-3-[[(2S)-3-[[4-(aminomethyl)phenyl]methylamino]-3-oxo-2-thiophen-2-ylpropyl]amino]-2-(4-ethoxyphenyl)-3-oxopropyl]benzamide is CCOc1ccc([C@@H](CNC(=O)c2ccccc2)C(=O)NC[C@@H](C(=O)NCc2ccc(CN)cc2)c2cccs2)cc1.
What is the InChIKey of N-[(2S)-3-[[(2S)-3-[[4-(aminomethyl)phenyl]methylamino]-3-oxo-2-thiophen-2-ylpropyl]amino]-2-(4-ethoxyphenyl)-3-oxopropyl]benzamide?
The InChIKey is RYPLANPALWFCHG-FQLXRVMXSA-N. The full InChI is InChI=1S/C33H36N4O4S/c1-2-41-27-16-14-25(15-17-27)28(21-36-31(38)26-7-4-3-5-8-26)32(39)37-22-29(30-9-6-18-42-30)33(40)35-20-24-12-10-23(19-34)11-13-24/h3-18,28-29H,2,19-22,34H2,1H3,(H,35,40)(H,36,38)(H,37,39)/t28-,29-/m1/s1.
What are the key properties of N-[(2S)-3-[[(2S)-3-[[4-(aminomethyl)phenyl]methylamino]-3-oxo-2-thiophen-2-ylpropyl]amino]-2-(4-ethoxyphenyl)-3-oxopropyl]benzamide?
N-[(2S)-3-[[(2S)-3-[[4-(aminomethyl)phenyl]methylamino]-3-oxo-2-thiophen-2-ylpropyl]amino]-2-(4-ethoxyphenyl)-3-oxopropyl]benzamide has a molecular weight of 584.74 g/mol, XLogP of 4.34, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-[[(2S)-3-[[4-(aminomethyl)phenyl]methylamino]-3-oxo-2-thiophen-2-ylpropyl]amino]-2-(4-ethoxyphenyl)-3-oxopropyl]benzamide is sourced from PubChem (CID 71185688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).