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

C35H39N5O4 — CID 71204163

IUPACN-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-4-methylbenzamide
SMILESCCOc1ccc(C[C@@H](NC(=O)c2ccc(C)cc2)C(=O)N[C@@H](Cc2cccnc2)C(=O)NCc2ccc(CN)cc2)cc1
InChIInChI=1S/C35H39N5O4/c1-3-44-30-16-12-25(13-17-30)19-32(39-33(41)29-14-6-24(2)7-15-29)35(43)40-31(20-28-5-4-18-37-22-28)34(42)38-23-27-10-8-26(21-36)9-11-27/h4-18,22,31-32H,3,19-21,23,36H2,1-2H3,(H,38,42)(H,39,41)(H,40,43)/t31-,32+/m0/s1
InChIKeyQLQUHMZRFARDGM-AJQTZOPKSA-N
MW593.73 g/mol
LogP3.63
Rot. Bonds14

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

N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-4-methylbenzamide (PubChem CID 71204163) has the molecular formula C35H39N5O4 and a molecular weight of 593.73 g/mol. Its IUPAC name is N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-4-methylbenzamide
PubChem CID71204163
Molecular FormulaC35H39N5O4
Molecular Weight593.73 g/mol
Exact Mass593.30
IUPAC NameN-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-4-methylbenzamide
SMILESCCOc1ccc(C[C@@H](NC(=O)c2ccc(C)cc2)C(=O)N[C@@H](Cc2cccnc2)C(=O)NCc2ccc(CN)cc2)cc1
InChIInChI=1S/C35H39N5O4/c1-3-44-30-16-12-25(13-17-30)19-32(39-33(41)29-14-6-24(2)7-15-29)35(43)40-31(20-28-5-4-18-37-22-28)34(42)38-23-27-10-8-26(21-36)9-11-27/h4-18,22,31-32H,3,19-21,23,36H2,1-2H3,(H,38,42)(H,39,41)(H,40,43)/t31-,32+/m0/s1
InChIKeyQLQUHMZRFARDGM-AJQTZOPKSA-N
XLogP3.63
TPSA135.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.73
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-4-methylbenzamide 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-pyridin-3-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-4-methylbenzamide?
The IUPAC name of N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-4-methylbenzamide (CID 71204163) is N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-4-methylbenzamide is CCOc1ccc(C[C@@H](NC(=O)c2ccc(C)cc2)C(=O)N[C@@H](Cc2cccnc2)C(=O)NCc2ccc(CN)cc2)cc1.
What is the InChIKey of N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-4-methylbenzamide?
The InChIKey is QLQUHMZRFARDGM-AJQTZOPKSA-N. The full InChI is InChI=1S/C35H39N5O4/c1-3-44-30-16-12-25(13-17-30)19-32(39-33(41)29-14-6-24(2)7-15-29)35(43)40-31(20-28-5-4-18-37-22-28)34(42)38-23-27-10-8-26(21-36)9-11-27/h4-18,22,31-32H,3,19-21,23,36H2,1-2H3,(H,38,42)(H,39,41)(H,40,43)/t31-,32+/m0/s1.
What are the key properties of N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-4-methylbenzamide?
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-4-methylbenzamide has a molecular weight of 593.73 g/mol, XLogP of 3.63, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-4-methylbenzamide is sourced from PubChem (CID 71204163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).