2-[1-[2-[cyclohexylmethyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-2-oxoethyl]cyclopentyl]acetic acid

C31H46N2O4 — CID 67183777

IUPAC2-[1-[2-[cyclohexylmethyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-2-oxoethyl]cyclopentyl]acetic acid
SMILESO=C(O)CC1(CC(=O)N(CCN2[C@@H]3CC[C@H]2CC(c2cccc(O)c2)C3)CC2CCCCC2)CCCC1
InChIInChI=1S/C31H46N2O4/c34-28-10-6-9-24(19-28)25-17-26-11-12-27(18-25)33(26)16-15-32(22-23-7-2-1-3-8-23)29(35)20-31(21-30(36)37)13-4-5-14-31/h6,9-10,19,23,25-27,34H,1-5,7-8,11-18,20-22H2,(H,36,37)/t25?,26-,27+
InChIKeyHVATZLWEOZNBRM-COZMKHHLSA-N
MW510.72 g/mol
LogP5.94
Rot. Bonds10

About 2-[1-[2-[cyclohexylmethyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-2-oxoethyl]cyclopentyl]acetic acid

2-[1-[2-[cyclohexylmethyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-2-oxoethyl]cyclopentyl]acetic acid (PubChem CID 67183777) has the molecular formula C31H46N2O4 and a molecular weight of 510.72 g/mol. Its IUPAC name is 2-[1-[2-[cyclohexylmethyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-2-oxoethyl]cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[cyclohexylmethyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-2-oxoethyl]cyclopentyl]acetic acid
PubChem CID67183777
Molecular FormulaC31H46N2O4
Molecular Weight510.72 g/mol
Exact Mass510.35
IUPAC Name2-[1-[2-[cyclohexylmethyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-2-oxoethyl]cyclopentyl]acetic acid
SMILESO=C(O)CC1(CC(=O)N(CCN2[C@@H]3CC[C@H]2CC(c2cccc(O)c2)C3)CC2CCCCC2)CCCC1
InChIInChI=1S/C31H46N2O4/c34-28-10-6-9-24(19-28)25-17-26-11-12-27(18-25)33(26)16-15-32(22-23-7-2-1-3-8-23)29(35)20-31(21-30(36)37)13-4-5-14-31/h6,9-10,19,23,25-27,34H,1-5,7-8,11-18,20-22H2,(H,36,37)/t25?,26-,27+
InChIKeyHVATZLWEOZNBRM-COZMKHHLSA-N
XLogP5.94
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.72
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[1-[2-[cyclohexylmethyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-2-oxoethyl]cyclopentyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[cyclohexylmethyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-2-oxoethyl]cyclopentyl]acetic acid?
The IUPAC name of 2-[1-[2-[cyclohexylmethyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-2-oxoethyl]cyclopentyl]acetic acid (CID 67183777) is 2-[1-[2-[cyclohexylmethyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-2-oxoethyl]cyclopentyl]acetic acid.
What is the SMILES notation for 2-[1-[2-[cyclohexylmethyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-2-oxoethyl]cyclopentyl]acetic acid?
The canonical SMILES for 2-[1-[2-[cyclohexylmethyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-2-oxoethyl]cyclopentyl]acetic acid is O=C(O)CC1(CC(=O)N(CCN2[C@@H]3CC[C@H]2CC(c2cccc(O)c2)C3)CC2CCCCC2)CCCC1.
What is the InChIKey of 2-[1-[2-[cyclohexylmethyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-2-oxoethyl]cyclopentyl]acetic acid?
The InChIKey is HVATZLWEOZNBRM-COZMKHHLSA-N. The full InChI is InChI=1S/C31H46N2O4/c34-28-10-6-9-24(19-28)25-17-26-11-12-27(18-25)33(26)16-15-32(22-23-7-2-1-3-8-23)29(35)20-31(21-30(36)37)13-4-5-14-31/h6,9-10,19,23,25-27,34H,1-5,7-8,11-18,20-22H2,(H,36,37)/t25?,26-,27+.
What are the key properties of 2-[1-[2-[cyclohexylmethyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-2-oxoethyl]cyclopentyl]acetic acid?
2-[1-[2-[cyclohexylmethyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-2-oxoethyl]cyclopentyl]acetic acid has a molecular weight of 510.72 g/mol, XLogP of 5.94, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[cyclohexylmethyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-2-oxoethyl]cyclopentyl]acetic acid is sourced from PubChem (CID 67183777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).