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-chlorobenzamide

C34H36ClN5O4 — CID 71499330

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-chlorobenzamide
SMILESCCOc1ccc(C[C@@H](NC(=O)c2ccc(Cl)cc2)C(=O)N[C@@H](Cc2cccnc2)C(=O)NCc2ccc(CN)cc2)cc1
InChIInChI=1S/C34H36ClN5O4/c1-2-44-29-15-9-23(10-16-29)18-31(39-32(41)27-11-13-28(35)14-12-27)34(43)40-30(19-26-4-3-17-37-21-26)33(42)38-22-25-7-5-24(20-36)6-8-25/h3-17,21,30-31H,2,18-20,22,36H2,1H3,(H,38,42)(H,39,41)(H,40,43)/t30-,31+/m0/s1
InChIKeyCOXMDBLAIZHMPI-IOWSJCHKSA-N
MW614.15 g/mol
LogP3.98
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-chlorobenzamide

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-chlorobenzamide (PubChem CID 71499330) has the molecular formula C34H36ClN5O4 and a molecular weight of 614.15 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-chlorobenzamide.

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-chlorobenzamide
PubChem CID71499330
Molecular FormulaC34H36ClN5O4
Molecular Weight614.15 g/mol
Exact Mass613.25
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-chlorobenzamide
SMILESCCOc1ccc(C[C@@H](NC(=O)c2ccc(Cl)cc2)C(=O)N[C@@H](Cc2cccnc2)C(=O)NCc2ccc(CN)cc2)cc1
InChIInChI=1S/C34H36ClN5O4/c1-2-44-29-15-9-23(10-16-29)18-31(39-32(41)27-11-13-28(35)14-12-27)34(43)40-30(19-26-4-3-17-37-21-26)33(42)38-22-25-7-5-24(20-36)6-8-25/h3-17,21,30-31H,2,18-20,22,36H2,1H3,(H,38,42)(H,39,41)(H,40,43)/t30-,31+/m0/s1
InChIKeyCOXMDBLAIZHMPI-IOWSJCHKSA-N
XLogP3.98
TPSA135.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.15
LogP ≤ 53.98
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-chlorobenzamide 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-3-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-4-chlorobenzamide?
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-chlorobenzamide (CID 71499330) 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-chlorobenzamide.
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-chlorobenzamide?
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-chlorobenzamide is CCOc1ccc(C[C@@H](NC(=O)c2ccc(Cl)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-chlorobenzamide?
The InChIKey is COXMDBLAIZHMPI-IOWSJCHKSA-N. The full InChI is InChI=1S/C34H36ClN5O4/c1-2-44-29-15-9-23(10-16-29)18-31(39-32(41)27-11-13-28(35)14-12-27)34(43)40-30(19-26-4-3-17-37-21-26)33(42)38-22-25-7-5-24(20-36)6-8-25/h3-17,21,30-31H,2,18-20,22,36H2,1H3,(H,38,42)(H,39,41)(H,40,43)/t30-,31+/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-chlorobenzamide?
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-chlorobenzamide has a molecular weight of 614.15 g/mol, XLogP of 3.98, 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-chlorobenzamide is sourced from PubChem (CID 71499330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).