2-[(1R,3S)-1-amino-3-(4-octylphenyl)cyclopentyl]ethylphosphonic acid;tert-butyl N-[(1R)-1-(2-diethoxyphosphorylethyl)-3-(4-octylphenyl)cyclopentyl]carbamate

C51H88N2O8P2 — CID 159372513

IUPAC2-[(1R,3S)-1-amino-3-(4-octylphenyl)cyclopentyl]ethylphosphonic acid;tert-butyl N-[(1R)-1-(2-diethoxyphosphorylethyl)-3-(4-octylphenyl)cyclopentyl]carbamate
SMILESCCCCCCCCc1ccc(C2CC[C@@](CCP(=O)(OCC)OCC)(NC(=O)OC(C)(C)C)C2)cc1.CCCCCCCCc1ccc([C@H]2CC[C@](N)(CCP(=O)(O)O)C2)cc1
InChIInChI=1S/C30H52NO5P.C21H36NO3P/c1-7-10-11-12-13-14-15-25-16-18-26(19-17-25)27-20-21-30(24-27,31-28(32)36-29(4,5)6)22-23-37(33,34-8-2)35-9-3;1-2-3-4-5-6-7-8-18-9-11-19(12-10-18)20-13-14-21(22,17-20)15-16-26(23,24)25/h16-19,27H,7-15,20-24H2,1-6H3,(H,31,32);9-12,20H,2-8,13-17,22H2,1H3,(H2,23,24,25)/t27?,30-;20-,21-/m00/s1
InChIKeyLJXMBKVBKPTJAT-VYZIJLEFSA-N
MW919.22 g/mol
LogP13.90
Rot. Bonds27

About 2-[(1R,3S)-1-amino-3-(4-octylphenyl)cyclopentyl]ethylphosphonic acid;tert-butyl N-[(1R)-1-(2-diethoxyphosphorylethyl)-3-(4-octylphenyl)cyclopentyl]carbamate

2-[(1R,3S)-1-amino-3-(4-octylphenyl)cyclopentyl]ethylphosphonic acid;tert-butyl N-[(1R)-1-(2-diethoxyphosphorylethyl)-3-(4-octylphenyl)cyclopentyl]carbamate (PubChem CID 159372513) has the molecular formula C51H88N2O8P2 and a molecular weight of 919.22 g/mol. Its IUPAC name is 2-[(1R,3S)-1-amino-3-(4-octylphenyl)cyclopentyl]ethylphosphonic acid;tert-butyl N-[(1R)-1-(2-diethoxyphosphorylethyl)-3-(4-octylphenyl)cyclopentyl]carbamate.

Molecular Properties

Compound Name2-[(1R,3S)-1-amino-3-(4-octylphenyl)cyclopentyl]ethylphosphonic acid;tert-butyl N-[(1R)-1-(2-diethoxyphosphorylethyl)-3-(4-octylphenyl)cyclopentyl]carbamate
PubChem CID159372513
Molecular FormulaC51H88N2O8P2
Molecular Weight919.22 g/mol
Exact Mass918.60
IUPAC Name2-[(1R,3S)-1-amino-3-(4-octylphenyl)cyclopentyl]ethylphosphonic acid;tert-butyl N-[(1R)-1-(2-diethoxyphosphorylethyl)-3-(4-octylphenyl)cyclopentyl]carbamate
SMILESCCCCCCCCc1ccc(C2CC[C@@](CCP(=O)(OCC)OCC)(NC(=O)OC(C)(C)C)C2)cc1.CCCCCCCCc1ccc([C@H]2CC[C@](N)(CCP(=O)(O)O)C2)cc1
InChIInChI=1S/C30H52NO5P.C21H36NO3P/c1-7-10-11-12-13-14-15-25-16-18-26(19-17-25)27-20-21-30(24-27,31-28(32)36-29(4,5)6)22-23-37(33,34-8-2)35-9-3;1-2-3-4-5-6-7-8-18-9-11-19(12-10-18)20-13-14-21(22,17-20)15-16-26(23,24)25/h16-19,27H,7-15,20-24H2,1-6H3,(H,31,32);9-12,20H,2-8,13-17,22H2,1H3,(H2,23,24,25)/t27?,30-;20-,21-/m00/s1
InChIKeyLJXMBKVBKPTJAT-VYZIJLEFSA-N
XLogP13.90
TPSA157.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.22
LogP ≤ 513.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(1R,3S)-1-amino-3-(4-octylphenyl)cyclopentyl]ethylphosphonic acid;tert-butyl N-[(1R)-1-(2-diethoxyphosphorylethyl)-3-(4-octylphenyl)cyclopentyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(1S,3S)-1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]carbamate
CID 134956578
[(1S,3S)-1-amino-3-(4-heptylphenyl)cyclopentyl]methyl dihydrogen phosphate
CID 68942543
[(3S)-1-amino-3-(4-octylphenyl)cyclopentyl]methanol
CID 25009740
[(1R,3S)-1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]carbamic acid
CID 68939894
[1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]phosphonic acid
CID 11995898
[1-amino-3-(4-octylphenyl)cyclohexyl]methanol
CID 68937152
[(1R,3S)-1-amino-3-[4-(7-methoxyheptyl)phenyl]cyclopentyl]methanol;trans-methyl (1R,3S)-1-amino-3-[4-(7-methoxyheptyl)phenyl]cyclopentane-1-carboxylate
CID 159219495
[(1R,3S)-1-amino-3-[6-[(E)-hex-1-enyl]-7,8-dihydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
CID 131953771
[(1S,3R)-1-amino-3-(4-heptoxyphenyl)cyclopentyl]methanol
CID 68940187
tert-butyl N-[5-[2-[4-(5-hydroxypentyl)phenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
CID 23655367
[(1R,3S)-1-amino-3-[(6S)-6-[(Z)-hept-2-enoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
CID 138106709
[(1S,3S)-1-amino-3-[6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
CID 138106694

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S)-1-amino-3-(4-octylphenyl)cyclopentyl]ethylphosphonic acid;tert-butyl N-[(1R)-1-(2-diethoxyphosphorylethyl)-3-(4-octylphenyl)cyclopentyl]carbamate?
The IUPAC name of 2-[(1R,3S)-1-amino-3-(4-octylphenyl)cyclopentyl]ethylphosphonic acid;tert-butyl N-[(1R)-1-(2-diethoxyphosphorylethyl)-3-(4-octylphenyl)cyclopentyl]carbamate (CID 159372513) is 2-[(1R,3S)-1-amino-3-(4-octylphenyl)cyclopentyl]ethylphosphonic acid;tert-butyl N-[(1R)-1-(2-diethoxyphosphorylethyl)-3-(4-octylphenyl)cyclopentyl]carbamate.
What is the SMILES notation for 2-[(1R,3S)-1-amino-3-(4-octylphenyl)cyclopentyl]ethylphosphonic acid;tert-butyl N-[(1R)-1-(2-diethoxyphosphorylethyl)-3-(4-octylphenyl)cyclopentyl]carbamate?
The canonical SMILES for 2-[(1R,3S)-1-amino-3-(4-octylphenyl)cyclopentyl]ethylphosphonic acid;tert-butyl N-[(1R)-1-(2-diethoxyphosphorylethyl)-3-(4-octylphenyl)cyclopentyl]carbamate is CCCCCCCCc1ccc(C2CC[C@@](CCP(=O)(OCC)OCC)(NC(=O)OC(C)(C)C)C2)cc1.CCCCCCCCc1ccc([C@H]2CC[C@](N)(CCP(=O)(O)O)C2)cc1.
What is the InChIKey of 2-[(1R,3S)-1-amino-3-(4-octylphenyl)cyclopentyl]ethylphosphonic acid;tert-butyl N-[(1R)-1-(2-diethoxyphosphorylethyl)-3-(4-octylphenyl)cyclopentyl]carbamate?
The InChIKey is LJXMBKVBKPTJAT-VYZIJLEFSA-N. The full InChI is InChI=1S/C30H52NO5P.C21H36NO3P/c1-7-10-11-12-13-14-15-25-16-18-26(19-17-25)27-20-21-30(24-27,31-28(32)36-29(4,5)6)22-23-37(33,34-8-2)35-9-3;1-2-3-4-5-6-7-8-18-9-11-19(12-10-18)20-13-14-21(22,17-20)15-16-26(23,24)25/h16-19,27H,7-15,20-24H2,1-6H3,(H,31,32);9-12,20H,2-8,13-17,22H2,1H3,(H2,23,24,25)/t27?,30-;20-,21-/m00/s1.
What are the key properties of 2-[(1R,3S)-1-amino-3-(4-octylphenyl)cyclopentyl]ethylphosphonic acid;tert-butyl N-[(1R)-1-(2-diethoxyphosphorylethyl)-3-(4-octylphenyl)cyclopentyl]carbamate?
2-[(1R,3S)-1-amino-3-(4-octylphenyl)cyclopentyl]ethylphosphonic acid;tert-butyl N-[(1R)-1-(2-diethoxyphosphorylethyl)-3-(4-octylphenyl)cyclopentyl]carbamate has a molecular weight of 919.22 g/mol, XLogP of 13.90, 27 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S)-1-amino-3-(4-octylphenyl)cyclopentyl]ethylphosphonic acid;tert-butyl N-[(1R)-1-(2-diethoxyphosphorylethyl)-3-(4-octylphenyl)cyclopentyl]carbamate is sourced from PubChem (CID 159372513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).