[(3S,5S)-5-amino-1-[3-[2-[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl] benzoate

C34H35FN6O4 — CID 158010761

IUPAC[(3S,5S)-5-amino-1-[3-[2-[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl] benzoate
SMILESCC(C)NC(=O)c1ccc(F)c(-c2ccc(N)c(C(=O)Cc3cnccc3N3C[C@@H](N)C[C@H](OC(=O)c4ccccc4)C3)n2)c1
InChIInChI=1S/C34H35FN6O4/c1-20(2)39-33(43)22-8-9-27(35)26(14-22)29-11-10-28(37)32(40-29)31(42)15-23-17-38-13-12-30(23)41-18-24(36)16-25(19-41)45-34(44)21-6-4-3-5-7-21/h3-14,17,20,24-25H,15-16,18-19,36-37H2,1-2H3,(H,39,43)/t24-,25-/m0/s1
InChIKeyFEVWXPNDHBJHFE-DQEYMECFSA-N
MW610.69 g/mol
LogP4.19
Rot. Bonds9

About [(3S,5S)-5-amino-1-[3-[2-[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl] benzoate

[(3S,5S)-5-amino-1-[3-[2-[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl] benzoate (PubChem CID 158010761) has the molecular formula C34H35FN6O4 and a molecular weight of 610.69 g/mol. Its IUPAC name is [(3S,5S)-5-amino-1-[3-[2-[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,5S)-5-amino-1-[3-[2-[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl] benzoate
PubChem CID158010761
Molecular FormulaC34H35FN6O4
Molecular Weight610.69 g/mol
Exact Mass610.27
IUPAC Name[(3S,5S)-5-amino-1-[3-[2-[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl] benzoate
SMILESCC(C)NC(=O)c1ccc(F)c(-c2ccc(N)c(C(=O)Cc3cnccc3N3C[C@@H](N)C[C@H](OC(=O)c4ccccc4)C3)n2)c1
InChIInChI=1S/C34H35FN6O4/c1-20(2)39-33(43)22-8-9-27(35)26(14-22)29-11-10-28(37)32(40-29)31(42)15-23-17-38-13-12-30(23)41-18-24(36)16-25(19-41)45-34(44)21-6-4-3-5-7-21/h3-14,17,20,24-25H,15-16,18-19,36-37H2,1-2H3,(H,39,43)/t24-,25-/m0/s1
InChIKeyFEVWXPNDHBJHFE-DQEYMECFSA-N
XLogP4.19
TPSA153.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.69
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(3S,5S)-5-amino-1-[3-[2-[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl] benzoate with MolForge

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Related Compounds

methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
CID 91937654
N-(1-(3,5-difluorobenzyl)piperidin-4-yl)-5-(3-(4-fluorobenzyloxy) azetidine-1-carbonyl)picolinamide
CID 66710575
N-(6-(4-fluorophenoxy)pyridin-3-yl)-5-(4-(4-morpholinobenzoyl) piperidine-1-carbonyl)picolinamide
CID 66710846
Ethyl 2-(4-(5-(4-(4-fluorobenzyl)piperazine-1-carbonyl)picolinamido) piperidin-1-yl)-2-phenylacetate
CID 66710360
ethyl 7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-3-[3-(trifluoromethyl)benzoyl]indolizine-1-carboxylate;hydrochloride
CID 127032223
ethyl 7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-3-(3-fluorobenzoyl)indolizine-1-carboxylate;hydrochloride
CID 127034497
ethyl 7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-3-(4-fluorobenzoyl)indolizine-1-carboxylate;hydrochloride
CID 127034498
Ethyl 4-[[4-(morpholin-4-ylmethyl)cyclohexyl]amino]-6-pyridin-4-yl-1,5-naphthyridine-3-carboxylate
CID 171345850
methyl 3-[3-[[(3S)-1-[4-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]piperidine-3-carbonyl]amino]phenyl]benzoate
CID 172470607
Benzyl 2-[[3-(4-fluorobenzoyl)pyridine-2-carbonyl]-methylamino]acetate
CID 10092731
2-[2-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]ethyl 5-fluoro-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
CID 23331703
2-Morpholinoethyl 4-[(4-fluorophenyl)amino]-6-(methylcarbamoyl)-quinoline-3-carboxylate
CID 49818930

Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-5-amino-1-[3-[2-[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl] benzoate?
The IUPAC name of [(3S,5S)-5-amino-1-[3-[2-[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl] benzoate (CID 158010761) is [(3S,5S)-5-amino-1-[3-[2-[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl] benzoate.
What is the SMILES notation for [(3S,5S)-5-amino-1-[3-[2-[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl] benzoate?
The canonical SMILES for [(3S,5S)-5-amino-1-[3-[2-[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl] benzoate is CC(C)NC(=O)c1ccc(F)c(-c2ccc(N)c(C(=O)Cc3cnccc3N3C[C@@H](N)C[C@H](OC(=O)c4ccccc4)C3)n2)c1.
What is the InChIKey of [(3S,5S)-5-amino-1-[3-[2-[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl] benzoate?
The InChIKey is FEVWXPNDHBJHFE-DQEYMECFSA-N. The full InChI is InChI=1S/C34H35FN6O4/c1-20(2)39-33(43)22-8-9-27(35)26(14-22)29-11-10-28(37)32(40-29)31(42)15-23-17-38-13-12-30(23)41-18-24(36)16-25(19-41)45-34(44)21-6-4-3-5-7-21/h3-14,17,20,24-25H,15-16,18-19,36-37H2,1-2H3,(H,39,43)/t24-,25-/m0/s1.
What are the key properties of [(3S,5S)-5-amino-1-[3-[2-[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl] benzoate?
[(3S,5S)-5-amino-1-[3-[2-[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl] benzoate has a molecular weight of 610.69 g/mol, XLogP of 4.19, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-5-amino-1-[3-[2-[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl] benzoate is sourced from PubChem (CID 158010761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).