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

C34H36FN5O4 — CID 71499222

IUPACN-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]pyridine-2-carboxamide
SMILESCCOc1ccc(C[C@@H](NC(=O)c2ccccn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)c(F)c2)cc1
InChIInChI=1S/C34H36FN5O4/c1-2-44-27-15-12-24(13-16-27)20-31(40-33(42)29-10-6-7-17-37-29)34(43)39-30(19-23-8-4-3-5-9-23)32(41)38-22-25-11-14-26(21-36)28(35)18-25/h3-18,30-31H,2,19-22,36H2,1H3,(H,38,41)(H,39,43)(H,40,42)/t30-,31+/m0/s1
InChIKeyJJQFJIAMVLGSKU-IOWSJCHKSA-N
MW597.69 g/mol
LogP3.46
Rot. Bonds14

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

N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]pyridine-2-carboxamide (PubChem CID 71499222) has the molecular formula C34H36FN5O4 and a molecular weight of 597.69 g/mol. Its IUPAC name is N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]pyridine-2-carboxamide
PubChem CID71499222
Molecular FormulaC34H36FN5O4
Molecular Weight597.69 g/mol
Exact Mass597.28
IUPAC NameN-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]pyridine-2-carboxamide
SMILESCCOc1ccc(C[C@@H](NC(=O)c2ccccn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)c(F)c2)cc1
InChIInChI=1S/C34H36FN5O4/c1-2-44-27-15-12-24(13-16-27)20-31(40-33(42)29-10-6-7-17-37-29)34(43)39-30(19-23-8-4-3-5-9-23)32(41)38-22-25-11-14-26(21-36)28(35)18-25/h3-18,30-31H,2,19-22,36H2,1H3,(H,38,41)(H,39,43)(H,40,42)/t30-,31+/m0/s1
InChIKeyJJQFJIAMVLGSKU-IOWSJCHKSA-N
XLogP3.46
TPSA135.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.69
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]pyridine-2-carboxamide?
The IUPAC name of N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]pyridine-2-carboxamide (CID 71499222) is N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]pyridine-2-carboxamide is CCOc1ccc(C[C@@H](NC(=O)c2ccccn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)c(F)c2)cc1.
What is the InChIKey of N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]pyridine-2-carboxamide?
The InChIKey is JJQFJIAMVLGSKU-IOWSJCHKSA-N. The full InChI is InChI=1S/C34H36FN5O4/c1-2-44-27-15-12-24(13-16-27)20-31(40-33(42)29-10-6-7-17-37-29)34(43)39-30(19-23-8-4-3-5-9-23)32(41)38-22-25-11-14-26(21-36)28(35)18-25/h3-18,30-31H,2,19-22,36H2,1H3,(H,38,41)(H,39,43)(H,40,42)/t30-,31+/m0/s1.
What are the key properties of N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]pyridine-2-carboxamide?
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]pyridine-2-carboxamide has a molecular weight of 597.69 g/mol, XLogP of 3.46, 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-fluorophenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 71499222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).