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

C35H39N5O4 — CID 71499168

IUPACN-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-methylphenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide
SMILESCCOc1ccc(C[C@@H](NC(=O)c2ccccc2)C(=O)N[C@@H](Cc2cccnc2)C(=O)NCc2ccc(CN)c(C)c2)cc1
InChIInChI=1S/C35H39N5O4/c1-3-44-30-15-12-25(13-16-30)19-32(39-33(41)28-9-5-4-6-10-28)35(43)40-31(20-26-8-7-17-37-22-26)34(42)38-23-27-11-14-29(21-36)24(2)18-27/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
InChIKeyKFOYMQXIDOVWGR-AJQTZOPKSA-N
MW593.73 g/mol
LogP3.63
Rot. Bonds14

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

N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-methylphenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide (PubChem CID 71499168) 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)-3-methylphenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-methylphenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide
PubChem CID71499168
Molecular FormulaC35H39N5O4
Molecular Weight593.73 g/mol
Exact Mass593.30
IUPAC NameN-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-methylphenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide
SMILESCCOc1ccc(C[C@@H](NC(=O)c2ccccc2)C(=O)N[C@@H](Cc2cccnc2)C(=O)NCc2ccc(CN)c(C)c2)cc1
InChIInChI=1S/C35H39N5O4/c1-3-44-30-15-12-25(13-16-30)19-32(39-33(41)28-9-5-4-6-10-28)35(43)40-31(20-26-8-7-17-37-22-26)34(42)38-23-27-11-14-29(21-36)24(2)18-27/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
InChIKeyKFOYMQXIDOVWGR-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)-3-methylphenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-methylphenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide?
The IUPAC name of N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-methylphenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide (CID 71499168) is N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-methylphenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-methylphenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide?
The canonical SMILES for N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-methylphenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide is CCOc1ccc(C[C@@H](NC(=O)c2ccccc2)C(=O)N[C@@H](Cc2cccnc2)C(=O)NCc2ccc(CN)c(C)c2)cc1.
What is the InChIKey of N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-methylphenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide?
The InChIKey is KFOYMQXIDOVWGR-AJQTZOPKSA-N. The full InChI is InChI=1S/C35H39N5O4/c1-3-44-30-15-12-25(13-16-30)19-32(39-33(41)28-9-5-4-6-10-28)35(43)40-31(20-26-8-7-17-37-22-26)34(42)38-23-27-11-14-29(21-36)24(2)18-27/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)-3-methylphenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide?
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-methylphenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide 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)-3-methylphenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 71499168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).