methyl N-[4-[(3R)-1-(4-aminobutanoyl)piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamate

C29H40FN3O4 — CID 59620422

IUPACmethyl N-[4-[(3R)-1-(4-aminobutanoyl)piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamate
SMILESCCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CCCN)C2)c1
InChIInChI=1S/C29H40FN3O4/c1-3-21-9-4-10-22(19-21)27-24(12-5-13-25(27)30)29(36,15-8-17-32-28(35)37-2)23-11-7-18-33(20-23)26(34)14-6-16-31/h4-5,9-10,12-13,19,23,36H,3,6-8,11,14-18,20,31H2,1-2H3,(H,32,35)/t23-,29?/m1/s1
InChIKeyROVHNWIVSDDVQC-WIZGVZBGSA-N
MW513.65 g/mol
LogP4.36
Rot. Bonds11

About methyl N-[4-[(3R)-1-(4-aminobutanoyl)piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamate

methyl N-[4-[(3R)-1-(4-aminobutanoyl)piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamate (PubChem CID 59620422) has the molecular formula C29H40FN3O4 and a molecular weight of 513.65 g/mol. Its IUPAC name is methyl N-[4-[(3R)-1-(4-aminobutanoyl)piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[(3R)-1-(4-aminobutanoyl)piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamate
PubChem CID59620422
Molecular FormulaC29H40FN3O4
Molecular Weight513.65 g/mol
Exact Mass513.30
IUPAC Namemethyl N-[4-[(3R)-1-(4-aminobutanoyl)piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamate
SMILESCCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CCCN)C2)c1
InChIInChI=1S/C29H40FN3O4/c1-3-21-9-4-10-22(19-21)27-24(12-5-13-25(27)30)29(36,15-8-17-32-28(35)37-2)23-11-7-18-33(20-23)26(34)14-6-16-31/h4-5,9-10,12-13,19,23,36H,3,6-8,11,14-18,20,31H2,1-2H3,(H,32,35)/t23-,29?/m1/s1
InChIKeyROVHNWIVSDDVQC-WIZGVZBGSA-N
XLogP4.36
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.65
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl N-[4-[(3R)-1-[(1R,3S)-3-aminocyclopentanecarbonyl]piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamate
CID 68412618
methyl N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate
CID 145964789
methyl N-[(4S)-4-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamate
CID 56659184
N-[(4S)-4-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]acetamide
CID 56676376
methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-(2-morpholin-2-ylacetyl)piperidin-3-yl]butyl]carbamate
CID 59563537
methyl (4-(3'-ethyl-6-fluoro-2-biphenylyl)-4-hydroxy-4-{(3R)-1-[4-(methylamino)butanoyl]-3-piperidinyl}butyl)carbamate
CID 59620419
methyl [4-((3R)-1-{[(2-aminoethyl)amino]carbonyl}-3-piperidinyl)-4-(3'-ethyl-6-fluoro-2-biphenylyl)-4-hydroxybutyl]carbamate
CID 59620426
(2S)-2-amino-5-[(3R)-3-(1-(3'-ethyl-6-fluoro-2-biphenylyl)-1-hydroxy-4-{[(methyloxy)carbonyl]amino}butyl)-1-piperidinyl]-5-oxopentanoic acid
CID 59620428
methyl [4-(3'-ethyl-6-fluoro-2-biphenylyl)-4-hydroxy-4-((3R)-1-{4-[(2-hydroxyethyl)amino]butanoyl}-3-piperidinyl)butyl]carbamate
CID 59620457
methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[3-hydroxy-4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate
CID 59620461
phenylmethyl (2S)-2-amino-5-[(3R)-3-(1-(3'-ethyl-6-fluoro-2-biphenylyl)-1-hydroxy-4-{[(methyloxy)carbonyl]amino}butyl)-1-piperidinyl]-5-oxopentanoate
CID 59620483
methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[3-methoxy-4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate
CID 68785998

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[(3R)-1-(4-aminobutanoyl)piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamate?
The IUPAC name of methyl N-[4-[(3R)-1-(4-aminobutanoyl)piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamate (CID 59620422) is methyl N-[4-[(3R)-1-(4-aminobutanoyl)piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamate.
What is the SMILES notation for methyl N-[4-[(3R)-1-(4-aminobutanoyl)piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamate?
The canonical SMILES for methyl N-[4-[(3R)-1-(4-aminobutanoyl)piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamate is CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CCCN)C2)c1.
What is the InChIKey of methyl N-[4-[(3R)-1-(4-aminobutanoyl)piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamate?
The InChIKey is ROVHNWIVSDDVQC-WIZGVZBGSA-N. The full InChI is InChI=1S/C29H40FN3O4/c1-3-21-9-4-10-22(19-21)27-24(12-5-13-25(27)30)29(36,15-8-17-32-28(35)37-2)23-11-7-18-33(20-23)26(34)14-6-16-31/h4-5,9-10,12-13,19,23,36H,3,6-8,11,14-18,20,31H2,1-2H3,(H,32,35)/t23-,29?/m1/s1.
What are the key properties of methyl N-[4-[(3R)-1-(4-aminobutanoyl)piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamate?
methyl N-[4-[(3R)-1-(4-aminobutanoyl)piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamate has a molecular weight of 513.65 g/mol, XLogP of 4.36, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[(3R)-1-(4-aminobutanoyl)piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamate is sourced from PubChem (CID 59620422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).