ethyl 6-[methyl-[(1S,2R,3S,5R)-2-octoxy-3,5-bis(phenylmethoxy)cyclopentyl]amino]hexanoate

C36H55NO5 — CID 70583302

IUPACethyl 6-[methyl-[(1S,2R,3S,5R)-2-octoxy-3,5-bis(phenylmethoxy)cyclopentyl]amino]hexanoate
SMILESCCCCCCCCO[C@@H]1[C@@H](N(C)CCCCCC(=O)OCC)[C@H](OCc2ccccc2)C[C@@H]1OCc1ccccc1
InChIInChI=1S/C36H55NO5/c1-4-6-7-8-9-19-26-40-36-33(42-29-31-22-15-11-16-23-31)27-32(41-28-30-20-13-10-14-21-30)35(36)37(3)25-18-12-17-24-34(38)39-5-2/h10-11,13-16,20-23,32-33,35-36H,4-9,12,17-19,24-29H2,1-3H3/t32-,33+,35+,36+/m1/s1
InChIKeyBVBKPSITCBXCPD-QMRYSSLUSA-N
MW581.84 g/mol
LogP7.73
Rot. Bonds22

About ethyl 6-[methyl-[(1S,2R,3S,5R)-2-octoxy-3,5-bis(phenylmethoxy)cyclopentyl]amino]hexanoate

ethyl 6-[methyl-[(1S,2R,3S,5R)-2-octoxy-3,5-bis(phenylmethoxy)cyclopentyl]amino]hexanoate (PubChem CID 70583302) has the molecular formula C36H55NO5 and a molecular weight of 581.84 g/mol. Its IUPAC name is ethyl 6-[methyl-[(1S,2R,3S,5R)-2-octoxy-3,5-bis(phenylmethoxy)cyclopentyl]amino]hexanoate.

Molecular Properties

Compound Nameethyl 6-[methyl-[(1S,2R,3S,5R)-2-octoxy-3,5-bis(phenylmethoxy)cyclopentyl]amino]hexanoate
PubChem CID70583302
Molecular FormulaC36H55NO5
Molecular Weight581.84 g/mol
Exact Mass581.41
IUPAC Nameethyl 6-[methyl-[(1S,2R,3S,5R)-2-octoxy-3,5-bis(phenylmethoxy)cyclopentyl]amino]hexanoate
SMILESCCCCCCCCO[C@@H]1[C@@H](N(C)CCCCCC(=O)OCC)[C@H](OCc2ccccc2)C[C@@H]1OCc1ccccc1
InChIInChI=1S/C36H55NO5/c1-4-6-7-8-9-19-26-40-36-33(42-29-31-22-15-11-16-23-31)27-32(41-28-30-20-13-10-14-21-30)35(36)37(3)25-18-12-17-24-34(38)39-5-2/h10-11,13-16,20-23,32-33,35-36H,4-9,12,17-19,24-29H2,1-3H3/t32-,33+,35+,36+/m1/s1
InChIKeyBVBKPSITCBXCPD-QMRYSSLUSA-N
XLogP7.73
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.84
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 6-[methyl-[(1S,2R,3S,5R)-2-octoxy-3,5-bis(phenylmethoxy)cyclopentyl]amino]hexanoate with MolForge

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Related Compounds

(1R,2S,3R,5S)-2-heptoxy-N-methyl-N-nonyl-3,5-bis(phenylmethoxy)cyclopentan-1-amine
CID 70583794
1-[(1R,2S,3R,5S)-2-[heptyl(methyl)amino]-3,5-bis(phenylmethoxy)cyclopentyl]oxy-2-methylheptan-2-ol
CID 70583260
ethyl 6-[[(1S,2R,4S)-1-heptoxy-2,4-bis(phenylmethoxy)cyclopentyl]-methylamino]hexanoate
CID 57046533
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
benzyl heptadecanoate
CID 522569
ethyl 11-(4-phenylmethoxyphenoxy)undecanoate
CID 21259961
(1R,2S,3R,5S)-N-methyl-2-pentoxy-3,5-bis(phenylmethoxy)cyclopentan-1-amine
CID 70586172
4-O-benzyl 1-O-octyl butanedioate
CID 528266
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
5-phenylpentyl octanoate
CID 102283660
decyl 5-phenylpentanoate
CID 91723581
benzyl 5-(dimethylamino)pentanoate
CID 66632292

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[methyl-[(1S,2R,3S,5R)-2-octoxy-3,5-bis(phenylmethoxy)cyclopentyl]amino]hexanoate?
The IUPAC name of ethyl 6-[methyl-[(1S,2R,3S,5R)-2-octoxy-3,5-bis(phenylmethoxy)cyclopentyl]amino]hexanoate (CID 70583302) is ethyl 6-[methyl-[(1S,2R,3S,5R)-2-octoxy-3,5-bis(phenylmethoxy)cyclopentyl]amino]hexanoate.
What is the SMILES notation for ethyl 6-[methyl-[(1S,2R,3S,5R)-2-octoxy-3,5-bis(phenylmethoxy)cyclopentyl]amino]hexanoate?
The canonical SMILES for ethyl 6-[methyl-[(1S,2R,3S,5R)-2-octoxy-3,5-bis(phenylmethoxy)cyclopentyl]amino]hexanoate is CCCCCCCCO[C@@H]1[C@@H](N(C)CCCCCC(=O)OCC)[C@H](OCc2ccccc2)C[C@@H]1OCc1ccccc1.
What is the InChIKey of ethyl 6-[methyl-[(1S,2R,3S,5R)-2-octoxy-3,5-bis(phenylmethoxy)cyclopentyl]amino]hexanoate?
The InChIKey is BVBKPSITCBXCPD-QMRYSSLUSA-N. The full InChI is InChI=1S/C36H55NO5/c1-4-6-7-8-9-19-26-40-36-33(42-29-31-22-15-11-16-23-31)27-32(41-28-30-20-13-10-14-21-30)35(36)37(3)25-18-12-17-24-34(38)39-5-2/h10-11,13-16,20-23,32-33,35-36H,4-9,12,17-19,24-29H2,1-3H3/t32-,33+,35+,36+/m1/s1.
What are the key properties of ethyl 6-[methyl-[(1S,2R,3S,5R)-2-octoxy-3,5-bis(phenylmethoxy)cyclopentyl]amino]hexanoate?
ethyl 6-[methyl-[(1S,2R,3S,5R)-2-octoxy-3,5-bis(phenylmethoxy)cyclopentyl]amino]hexanoate has a molecular weight of 581.84 g/mol, XLogP of 7.73, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[methyl-[(1S,2R,3S,5R)-2-octoxy-3,5-bis(phenylmethoxy)cyclopentyl]amino]hexanoate is sourced from PubChem (CID 70583302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).