N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-6-methoxypyridine-2-carboxamide

C35H39N5O5 — CID 122199214

IUPACN-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-6-methoxypyridine-2-carboxamide
SMILESCCOc1ccc(C[C@@H](NC(=O)c2cccc(OC)n2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1
InChIInChI=1S/C35H39N5O5/c1-3-45-28-18-16-25(17-19-28)21-31(40-34(42)29-10-7-11-32(38-29)44-2)35(43)39-30(20-24-8-5-4-6-9-24)33(41)37-23-27-14-12-26(22-36)13-15-27/h4-19,30-31H,3,20-23,36H2,1-2H3,(H,37,41)(H,39,43)(H,40,42)/t30-,31+/m0/s1
InChIKeyQJNCCZAUPWBOQN-IOWSJCHKSA-N
MW609.73 g/mol
LogP3.33
Rot. Bonds15

About N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-6-methoxypyridine-2-carboxamide

N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-6-methoxypyridine-2-carboxamide (PubChem CID 122199214) has the molecular formula C35H39N5O5 and a molecular weight of 609.73 g/mol. Its IUPAC name is N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-6-methoxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-6-methoxypyridine-2-carboxamide
PubChem CID122199214
Molecular FormulaC35H39N5O5
Molecular Weight609.73 g/mol
Exact Mass609.30
IUPAC NameN-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-6-methoxypyridine-2-carboxamide
SMILESCCOc1ccc(C[C@@H](NC(=O)c2cccc(OC)n2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1
InChIInChI=1S/C35H39N5O5/c1-3-45-28-18-16-25(17-19-28)21-31(40-34(42)29-10-7-11-32(38-29)44-2)35(43)39-30(20-24-8-5-4-6-9-24)33(41)37-23-27-14-12-26(22-36)13-15-27/h4-19,30-31H,3,20-23,36H2,1-2H3,(H,37,41)(H,39,43)(H,40,42)/t30-,31+/m0/s1
InChIKeyQJNCCZAUPWBOQN-IOWSJCHKSA-N
XLogP3.33
TPSA144.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.73
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-6-methoxypyridine-2-carboxamide 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-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-6-methoxypyridine-2-carboxamide?
The IUPAC name of N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-6-methoxypyridine-2-carboxamide (CID 122199214) is N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-6-methoxypyridine-2-carboxamide.
What is the SMILES notation for N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-6-methoxypyridine-2-carboxamide?
The canonical SMILES for N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-6-methoxypyridine-2-carboxamide is CCOc1ccc(C[C@@H](NC(=O)c2cccc(OC)n2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1.
What is the InChIKey of N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-6-methoxypyridine-2-carboxamide?
The InChIKey is QJNCCZAUPWBOQN-IOWSJCHKSA-N. The full InChI is InChI=1S/C35H39N5O5/c1-3-45-28-18-16-25(17-19-28)21-31(40-34(42)29-10-7-11-32(38-29)44-2)35(43)39-30(20-24-8-5-4-6-9-24)33(41)37-23-27-14-12-26(22-36)13-15-27/h4-19,30-31H,3,20-23,36H2,1-2H3,(H,37,41)(H,39,43)(H,40,42)/t30-,31+/m0/s1.
What are the key properties of N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-6-methoxypyridine-2-carboxamide?
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-6-methoxypyridine-2-carboxamide has a molecular weight of 609.73 g/mol, XLogP of 3.33, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-6-methoxypyridine-2-carboxamide is sourced from PubChem (CID 122199214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).