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

C35H38ClN5O4 — CID 89350754

IUPACN-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2-chloro-6-methylpyridine-4-carboxamide
SMILESCCOc1ccc(C[C@@H](NC(=O)c2cc(C)nc(Cl)c2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1
InChIInChI=1S/C35H38ClN5O4/c1-3-45-29-15-13-25(14-16-29)19-31(40-33(42)28-17-23(2)39-32(36)20-28)35(44)41-30(18-24-7-5-4-6-8-24)34(43)38-22-27-11-9-26(21-37)10-12-27/h4-17,20,30-31H,3,18-19,21-22,37H2,1-2H3,(H,38,43)(H,40,42)(H,41,44)/t30-,31+/m0/s1
InChIKeyZAYPOTLKQDKQAV-IOWSJCHKSA-N
MW628.17 g/mol
LogP4.29
Rot. Bonds14

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

N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2-chloro-6-methylpyridine-4-carboxamide (PubChem CID 89350754) has the molecular formula C35H38ClN5O4 and a molecular weight of 628.17 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]-2-chloro-6-methylpyridine-4-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]-2-chloro-6-methylpyridine-4-carboxamide
PubChem CID89350754
Molecular FormulaC35H38ClN5O4
Molecular Weight628.17 g/mol
Exact Mass627.26
IUPAC NameN-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2-chloro-6-methylpyridine-4-carboxamide
SMILESCCOc1ccc(C[C@@H](NC(=O)c2cc(C)nc(Cl)c2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1
InChIInChI=1S/C35H38ClN5O4/c1-3-45-29-15-13-25(14-16-29)19-31(40-33(42)28-17-23(2)39-32(36)20-28)35(44)41-30(18-24-7-5-4-6-8-24)34(43)38-22-27-11-9-26(21-37)10-12-27/h4-17,20,30-31H,3,18-19,21-22,37H2,1-2H3,(H,38,43)(H,40,42)(H,41,44)/t30-,31+/m0/s1
InChIKeyZAYPOTLKQDKQAV-IOWSJCHKSA-N
XLogP4.29
TPSA135.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.17
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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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]-2-chloro-6-methylpyridine-4-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]-2-chloro-6-methylpyridine-4-carboxamide (CID 89350754) is N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2-chloro-6-methylpyridine-4-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]-2-chloro-6-methylpyridine-4-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]-2-chloro-6-methylpyridine-4-carboxamide is CCOc1ccc(C[C@@H](NC(=O)c2cc(C)nc(Cl)c2)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]-2-chloro-6-methylpyridine-4-carboxamide?
The InChIKey is ZAYPOTLKQDKQAV-IOWSJCHKSA-N. The full InChI is InChI=1S/C35H38ClN5O4/c1-3-45-29-15-13-25(14-16-29)19-31(40-33(42)28-17-23(2)39-32(36)20-28)35(44)41-30(18-24-7-5-4-6-8-24)34(43)38-22-27-11-9-26(21-37)10-12-27/h4-17,20,30-31H,3,18-19,21-22,37H2,1-2H3,(H,38,43)(H,40,42)(H,41,44)/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]-2-chloro-6-methylpyridine-4-carboxamide?
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2-chloro-6-methylpyridine-4-carboxamide has a molecular weight of 628.17 g/mol, XLogP of 4.29, 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-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2-chloro-6-methylpyridine-4-carboxamide is sourced from PubChem (CID 89350754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).