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-methylbenzamide

C35H39N5O4 — CID 71185860

IUPACN-[(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-methylbenzamide
SMILESCCOc1ccc(C[C@@H](NC(=O)c2ccc(C)cc2)C(=O)N[C@@H](Cc2ccccn2)C(=O)NCc2ccc(CN)cc2)cc1
InChIInChI=1S/C35H39N5O4/c1-3-44-30-17-13-25(14-18-30)20-31(39-33(41)28-15-7-24(2)8-16-28)35(43)40-32(21-29-6-4-5-19-37-29)34(42)38-23-27-11-9-26(22-36)10-12-27/h4-19,31-32H,3,20-23,36H2,1-2H3,(H,38,42)(H,39,41)(H,40,43)/t31-,32+/m1/s1
InChIKeyXTDUCJDRKRNRPM-ZWXJPIIXSA-N
MW593.73 g/mol
LogP3.63
Rot. Bonds14

About 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-methylbenzamide

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-methylbenzamide (PubChem CID 71185860) 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-2-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-2-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-4-methylbenzamide
PubChem CID71185860
Molecular FormulaC35H39N5O4
Molecular Weight593.73 g/mol
Exact Mass593.30
IUPAC NameN-[(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-methylbenzamide
SMILESCCOc1ccc(C[C@@H](NC(=O)c2ccc(C)cc2)C(=O)N[C@@H](Cc2ccccn2)C(=O)NCc2ccc(CN)cc2)cc1
InChIInChI=1S/C35H39N5O4/c1-3-44-30-17-13-25(14-18-30)20-31(39-33(41)28-15-7-24(2)8-16-28)35(43)40-32(21-29-6-4-5-19-37-29)34(42)38-23-27-11-9-26(22-36)10-12-27/h4-19,31-32H,3,20-23,36H2,1-2H3,(H,38,42)(H,39,41)(H,40,43)/t31-,32+/m1/s1
InChIKeyXTDUCJDRKRNRPM-ZWXJPIIXSA-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-2-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-4-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-methylbenzamide?
The IUPAC name of 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-methylbenzamide (CID 71185860) is 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-methylbenzamide.
What is the SMILES notation for 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-methylbenzamide?
The canonical SMILES for 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-methylbenzamide is CCOc1ccc(C[C@@H](NC(=O)c2ccc(C)cc2)C(=O)N[C@@H](Cc2ccccn2)C(=O)NCc2ccc(CN)cc2)cc1.
What is the InChIKey of 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-methylbenzamide?
The InChIKey is XTDUCJDRKRNRPM-ZWXJPIIXSA-N. The full InChI is InChI=1S/C35H39N5O4/c1-3-44-30-17-13-25(14-18-30)20-31(39-33(41)28-15-7-24(2)8-16-28)35(43)40-32(21-29-6-4-5-19-37-29)34(42)38-23-27-11-9-26(22-36)10-12-27/h4-19,31-32H,3,20-23,36H2,1-2H3,(H,38,42)(H,39,41)(H,40,43)/t31-,32+/m1/s1.
What are the key properties of 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-methylbenzamide?
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-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-2-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-4-methylbenzamide is sourced from PubChem (CID 71185860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).