methyl N-[(4S)-4-[(3R)-1-[(1S,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-(2-ethylphenoxy)phenyl]-4-hydroxybutyl]carbamate

C31H42ClN3O6 — CID 143557933

IUPACmethyl N-[(4S)-4-[(3R)-1-[(1S,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-(2-ethylphenoxy)phenyl]-4-hydroxybutyl]carbamate
SMILESCCc1ccccc1Oc1c(Cl)cccc1[C@](O)(CCCNC(=O)OC)[C@@H]1CCCN(C(=O)[C@H]2CC(N)[C@@H](O)C2)C1
InChIInChI=1S/C31H42ClN3O6/c1-3-20-9-4-5-13-27(20)41-28-23(11-6-12-24(28)32)31(39,14-8-15-34-30(38)40-2)22-10-7-16-35(19-22)29(37)21-17-25(33)26(36)18-21/h4-6,9,11-13,21-22,25-26,36,39H,3,7-8,10,14-19,33H2,1-2H3,(H,34,38)/t21-,22+,25?,26-,31-/m0/s1
InChIKeyAYJZTRJRUHDPHY-RVSBJBDESA-N
MW588.15 g/mol
LogP4.36
Rot. Bonds10

About methyl N-[(4S)-4-[(3R)-1-[(1S,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-(2-ethylphenoxy)phenyl]-4-hydroxybutyl]carbamate

methyl N-[(4S)-4-[(3R)-1-[(1S,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-(2-ethylphenoxy)phenyl]-4-hydroxybutyl]carbamate (PubChem CID 143557933) has the molecular formula C31H42ClN3O6 and a molecular weight of 588.15 g/mol. Its IUPAC name is methyl N-[(4S)-4-[(3R)-1-[(1S,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-(2-ethylphenoxy)phenyl]-4-hydroxybutyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(4S)-4-[(3R)-1-[(1S,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-(2-ethylphenoxy)phenyl]-4-hydroxybutyl]carbamate
PubChem CID143557933
Molecular FormulaC31H42ClN3O6
Molecular Weight588.15 g/mol
Exact Mass587.28
IUPAC Namemethyl N-[(4S)-4-[(3R)-1-[(1S,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-(2-ethylphenoxy)phenyl]-4-hydroxybutyl]carbamate
SMILESCCc1ccccc1Oc1c(Cl)cccc1[C@](O)(CCCNC(=O)OC)[C@@H]1CCCN(C(=O)[C@H]2CC(N)[C@@H](O)C2)C1
InChIInChI=1S/C31H42ClN3O6/c1-3-20-9-4-5-13-27(20)41-28-23(11-6-12-24(28)32)31(39,14-8-15-34-30(38)40-2)22-10-7-16-35(19-22)29(37)21-17-25(33)26(36)18-21/h4-6,9,11-13,21-22,25-26,36,39H,3,7-8,10,14-19,33H2,1-2H3,(H,34,38)/t21-,22+,25?,26-,31-/m0/s1
InChIKeyAYJZTRJRUHDPHY-RVSBJBDESA-N
XLogP4.36
TPSA134.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.15
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl N-[(4S)-4-[(3R)-1-[(1S,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-(2-ethylphenoxy)phenyl]-4-hydroxybutyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(4S)-4-[(3R)-1-[(1S,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-(2-ethylphenoxy)phenyl]-4-hydroxybutyl]carbamate?
The IUPAC name of methyl N-[(4S)-4-[(3R)-1-[(1S,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-(2-ethylphenoxy)phenyl]-4-hydroxybutyl]carbamate (CID 143557933) is methyl N-[(4S)-4-[(3R)-1-[(1S,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-(2-ethylphenoxy)phenyl]-4-hydroxybutyl]carbamate.
What is the SMILES notation for methyl N-[(4S)-4-[(3R)-1-[(1S,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-(2-ethylphenoxy)phenyl]-4-hydroxybutyl]carbamate?
The canonical SMILES for methyl N-[(4S)-4-[(3R)-1-[(1S,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-(2-ethylphenoxy)phenyl]-4-hydroxybutyl]carbamate is CCc1ccccc1Oc1c(Cl)cccc1[C@](O)(CCCNC(=O)OC)[C@@H]1CCCN(C(=O)[C@H]2CC(N)[C@@H](O)C2)C1.
What is the InChIKey of methyl N-[(4S)-4-[(3R)-1-[(1S,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-(2-ethylphenoxy)phenyl]-4-hydroxybutyl]carbamate?
The InChIKey is AYJZTRJRUHDPHY-RVSBJBDESA-N. The full InChI is InChI=1S/C31H42ClN3O6/c1-3-20-9-4-5-13-27(20)41-28-23(11-6-12-24(28)32)31(39,14-8-15-34-30(38)40-2)22-10-7-16-35(19-22)29(37)21-17-25(33)26(36)18-21/h4-6,9,11-13,21-22,25-26,36,39H,3,7-8,10,14-19,33H2,1-2H3,(H,34,38)/t21-,22+,25?,26-,31-/m0/s1.
What are the key properties of methyl N-[(4S)-4-[(3R)-1-[(1S,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-(2-ethylphenoxy)phenyl]-4-hydroxybutyl]carbamate?
methyl N-[(4S)-4-[(3R)-1-[(1S,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-(2-ethylphenoxy)phenyl]-4-hydroxybutyl]carbamate has a molecular weight of 588.15 g/mol, XLogP of 4.36, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(4S)-4-[(3R)-1-[(1S,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-(2-ethylphenoxy)phenyl]-4-hydroxybutyl]carbamate is sourced from PubChem (CID 143557933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).