[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxyhept-6-enyl]morpholin-4-yl]methanone

C31H41ClN2O4 — CID 59332999

IUPAC[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxyhept-6-enyl]morpholin-4-yl]methanone
SMILESC=CCCCC[C@@](O)(c1cccc(Cl)c1-c1cccc(CC)c1)[C@H]1CN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)CCO1
InChIInChI=1S/C31H41ClN2O4/c1-3-5-6-7-14-31(37,24-12-9-13-25(32)29(24)22-11-8-10-21(4-2)17-22)28-20-34(15-16-38-28)30(36)23-18-26(33)27(35)19-23/h3,8-13,17,23,26-28,35,37H,1,4-7,14-16,18-20,33H2,2H3/t23-,26+,27-,28+,31+/m0/s1
InChIKeyDXPGVEVXTQLLQI-PIBIYZEDSA-N
MW541.13 g/mol
LogP4.83
Rot. Bonds10

About [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxyhept-6-enyl]morpholin-4-yl]methanone

[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxyhept-6-enyl]morpholin-4-yl]methanone (PubChem CID 59332999) has the molecular formula C31H41ClN2O4 and a molecular weight of 541.13 g/mol. Its IUPAC name is [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxyhept-6-enyl]morpholin-4-yl]methanone.

Molecular Properties

Compound Name[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxyhept-6-enyl]morpholin-4-yl]methanone
PubChem CID59332999
Molecular FormulaC31H41ClN2O4
Molecular Weight541.13 g/mol
Exact Mass540.28
IUPAC Name[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxyhept-6-enyl]morpholin-4-yl]methanone
SMILESC=CCCCC[C@@](O)(c1cccc(Cl)c1-c1cccc(CC)c1)[C@H]1CN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)CCO1
InChIInChI=1S/C31H41ClN2O4/c1-3-5-6-7-14-31(37,24-12-9-13-25(32)29(24)22-11-8-10-21(4-2)17-22)28-20-34(15-16-38-28)30(36)23-18-26(33)27(35)19-23/h3,8-13,17,23,26-28,35,37H,1,4-7,14-16,18-20,33H2,2H3/t23-,26+,27-,28+,31+/m0/s1
InChIKeyDXPGVEVXTQLLQI-PIBIYZEDSA-N
XLogP4.83
TPSA96.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.13
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxyhept-6-enyl]morpholin-4-yl]methanone?
The IUPAC name of [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxyhept-6-enyl]morpholin-4-yl]methanone (CID 59332999) is [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxyhept-6-enyl]morpholin-4-yl]methanone.
What is the SMILES notation for [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxyhept-6-enyl]morpholin-4-yl]methanone?
The canonical SMILES for [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxyhept-6-enyl]morpholin-4-yl]methanone is C=CCCCC[C@@](O)(c1cccc(Cl)c1-c1cccc(CC)c1)[C@H]1CN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)CCO1.
What is the InChIKey of [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxyhept-6-enyl]morpholin-4-yl]methanone?
The InChIKey is DXPGVEVXTQLLQI-PIBIYZEDSA-N. The full InChI is InChI=1S/C31H41ClN2O4/c1-3-5-6-7-14-31(37,24-12-9-13-25(32)29(24)22-11-8-10-21(4-2)17-22)28-20-34(15-16-38-28)30(36)23-18-26(33)27(35)19-23/h3,8-13,17,23,26-28,35,37H,1,4-7,14-16,18-20,33H2,2H3/t23-,26+,27-,28+,31+/m0/s1.
What are the key properties of [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxyhept-6-enyl]morpholin-4-yl]methanone?
[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxyhept-6-enyl]morpholin-4-yl]methanone has a molecular weight of 541.13 g/mol, XLogP of 4.83, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxyhept-6-enyl]morpholin-4-yl]methanone is sourced from PubChem (CID 59332999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).