2-[[3-[[4-[(4-fluorophenyl)methoxycarbonyl-propylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-4-methylpentanoic acid

C34H48FN3O4 — CID 22890989

IUPAC2-[[3-[[4-[(4-fluorophenyl)methoxycarbonyl-propylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-4-methylpentanoic acid
SMILESCCCN(C(=O)OCc1ccc(F)cc1)C1CCN(CC2CC(NC(CC(C)C)C(=O)O)CC2c2ccccc2)CC1
InChIInChI=1S/C34H48FN3O4/c1-4-16-38(34(41)42-23-25-10-12-28(35)13-11-25)30-14-17-37(18-15-30)22-27-20-29(36-32(33(39)40)19-24(2)3)21-31(27)26-8-6-5-7-9-26/h5-13,24,27,29-32,36H,4,14-23H2,1-3H3,(H,39,40)
InChIKeyROYFJPGSWABKHW-UHFFFAOYSA-N
MW581.77 g/mol
LogP6.29
Rot. Bonds13

About 2-[[3-[[4-[(4-fluorophenyl)methoxycarbonyl-propylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-4-methylpentanoic acid

2-[[3-[[4-[(4-fluorophenyl)methoxycarbonyl-propylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-4-methylpentanoic acid (PubChem CID 22890989) has the molecular formula C34H48FN3O4 and a molecular weight of 581.77 g/mol. Its IUPAC name is 2-[[3-[[4-[(4-fluorophenyl)methoxycarbonyl-propylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[3-[[4-[(4-fluorophenyl)methoxycarbonyl-propylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-4-methylpentanoic acid
PubChem CID22890989
Molecular FormulaC34H48FN3O4
Molecular Weight581.77 g/mol
Exact Mass581.36
IUPAC Name2-[[3-[[4-[(4-fluorophenyl)methoxycarbonyl-propylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-4-methylpentanoic acid
SMILESCCCN(C(=O)OCc1ccc(F)cc1)C1CCN(CC2CC(NC(CC(C)C)C(=O)O)CC2c2ccccc2)CC1
InChIInChI=1S/C34H48FN3O4/c1-4-16-38(34(41)42-23-25-10-12-28(35)13-11-25)30-14-17-37(18-15-30)22-27-20-29(36-32(33(39)40)19-24(2)3)21-31(27)26-8-6-5-7-9-26/h5-13,24,27,29-32,36H,4,14-23H2,1-3H3,(H,39,40)
InChIKeyROYFJPGSWABKHW-UHFFFAOYSA-N
XLogP6.29
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.77
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[3-[[4-[(4-fluorophenyl)methoxycarbonyl-propylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2R)-2-[[3-(3-fluorophenyl)-4-[[4-[(3-fluorophenyl)methoxycarbonyl-propylamino]piperidin-1-yl]methyl]cyclopentyl]-methylamino]-3-methylbutanoic acid;dihydrochloride
CID 70157447
benzyl N-ethyl-N-[1-[(2-phenyl-4-phenylmethoxycyclopentyl)methyl]piperidin-4-yl]carbamate;hydrochloride
CID 70156908
benzyl N-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylcarbamate;benzyl N-methyl-N-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]carbamate
CID 90747890
benzyl N-ethyl-N-[1-[[(1S,2S)-4-methyl-2-phenylcyclopentyl]methyl]piperidin-4-yl]carbamate;1-tert-butyl-4-methylcyclohexane
CID 142033593
benzyl N-[1-[[4-[benzenesulfonyl(methyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-ethylcarbamate
CID 18345148
benzyl N-cyclopropyl-N-propylcarbamate
CID 130159300
4-methyl-2-[[(3R)-3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]amino]pentanoic acid;prop-1-ene
CID 142033192
1-[1-[[(1S)-4-(benzenesulfonamido)-2-phenylcyclopentyl]methyl]piperidin-4-yl]-3-benzyl-1-propylurea
CID 142033580
2-cyclohexyl-2-[3-[[4-[2-(4-nitrophenyl)ethoxycarbonyl-propylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
CID 21341214
[4-(hydroperoxyamino)phenyl]methyl N-[1-[(4-benzamido-2-phenylcyclopentyl)methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
CID 18345135
2-[[(3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-3-methylbutanoic acid
CID 59076724
benzyl N-[1-[[4-[benzoyl(methyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-butan-2-ylcarbamate
CID 70157140

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[4-[(4-fluorophenyl)methoxycarbonyl-propylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[3-[[4-[(4-fluorophenyl)methoxycarbonyl-propylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-4-methylpentanoic acid (CID 22890989) is 2-[[3-[[4-[(4-fluorophenyl)methoxycarbonyl-propylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[3-[[4-[(4-fluorophenyl)methoxycarbonyl-propylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[3-[[4-[(4-fluorophenyl)methoxycarbonyl-propylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-4-methylpentanoic acid is CCCN(C(=O)OCc1ccc(F)cc1)C1CCN(CC2CC(NC(CC(C)C)C(=O)O)CC2c2ccccc2)CC1.
What is the InChIKey of 2-[[3-[[4-[(4-fluorophenyl)methoxycarbonyl-propylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-4-methylpentanoic acid?
The InChIKey is ROYFJPGSWABKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48FN3O4/c1-4-16-38(34(41)42-23-25-10-12-28(35)13-11-25)30-14-17-37(18-15-30)22-27-20-29(36-32(33(39)40)19-24(2)3)21-31(27)26-8-6-5-7-9-26/h5-13,24,27,29-32,36H,4,14-23H2,1-3H3,(H,39,40).
What are the key properties of 2-[[3-[[4-[(4-fluorophenyl)methoxycarbonyl-propylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-4-methylpentanoic acid?
2-[[3-[[4-[(4-fluorophenyl)methoxycarbonyl-propylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-4-methylpentanoic acid has a molecular weight of 581.77 g/mol, XLogP of 6.29, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[4-[(4-fluorophenyl)methoxycarbonyl-propylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 22890989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).