ethyl 7-amino-2,7-bis[2-(4-heptoxyphenyl)ethyl]-6-hydroxy-2-(methoxycarbonylamino)-4,9-dimethyldecanoate

C46H76N2O7 — CID 70146137

IUPACethyl 7-amino-2,7-bis[2-(4-heptoxyphenyl)ethyl]-6-hydroxy-2-(methoxycarbonylamino)-4,9-dimethyldecanoate
SMILESCCCCCCCOc1ccc(CCC(CC(C)CC(O)C(N)(CCc2ccc(OCCCCCCC)cc2)CC(C)C)(NC(=O)OC)C(=O)OCC)cc1
InChIInChI=1S/C46H76N2O7/c1-8-11-13-15-17-31-54-40-23-19-38(20-24-40)27-29-45(47,34-36(4)5)42(49)33-37(6)35-46(43(50)53-10-3,48-44(51)52-7)30-28-39-21-25-41(26-22-39)55-32-18-16-14-12-9-2/h19-26,36-37,42,49H,8-18,27-35,47H2,1-7H3,(H,48,51)
InChIKeyNDDOFIQAMILJNZ-UHFFFAOYSA-N
MW769.12 g/mol
LogP10.13
Rot. Bonds30

About ethyl 7-amino-2,7-bis[2-(4-heptoxyphenyl)ethyl]-6-hydroxy-2-(methoxycarbonylamino)-4,9-dimethyldecanoate

ethyl 7-amino-2,7-bis[2-(4-heptoxyphenyl)ethyl]-6-hydroxy-2-(methoxycarbonylamino)-4,9-dimethyldecanoate (PubChem CID 70146137) has the molecular formula C46H76N2O7 and a molecular weight of 769.12 g/mol. Its IUPAC name is ethyl 7-amino-2,7-bis[2-(4-heptoxyphenyl)ethyl]-6-hydroxy-2-(methoxycarbonylamino)-4,9-dimethyldecanoate.

Molecular Properties

Compound Nameethyl 7-amino-2,7-bis[2-(4-heptoxyphenyl)ethyl]-6-hydroxy-2-(methoxycarbonylamino)-4,9-dimethyldecanoate
PubChem CID70146137
Molecular FormulaC46H76N2O7
Molecular Weight769.12 g/mol
Exact Mass768.57
IUPAC Nameethyl 7-amino-2,7-bis[2-(4-heptoxyphenyl)ethyl]-6-hydroxy-2-(methoxycarbonylamino)-4,9-dimethyldecanoate
SMILESCCCCCCCOc1ccc(CCC(CC(C)CC(O)C(N)(CCc2ccc(OCCCCCCC)cc2)CC(C)C)(NC(=O)OC)C(=O)OCC)cc1
InChIInChI=1S/C46H76N2O7/c1-8-11-13-15-17-31-54-40-23-19-38(20-24-40)27-29-45(47,34-36(4)5)42(49)33-37(6)35-46(43(50)53-10-3,48-44(51)52-7)30-28-39-21-25-41(26-22-39)55-32-18-16-14-12-9-2/h19-26,36-37,42,49H,8-18,27-35,47H2,1-7H3,(H,48,51)
InChIKeyNDDOFIQAMILJNZ-UHFFFAOYSA-N
XLogP10.13
TPSA129.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.12
LogP ≤ 510.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 7-amino-2,7-bis[2-(4-heptoxyphenyl)ethyl]-6-hydroxy-2-(methoxycarbonylamino)-4,9-dimethyldecanoate 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

ethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-(methoxycarbonylamino)heptanoate
CID 22618779
ethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-(methoxycarbonylamino)pent-4-ynoate
CID 22618844
ethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-[(methoxycarbonylamino)methyl]pentanoate
CID 139719762
diethyl 2-butyl-2-[2-(4-heptoxyphenyl)ethyl]propanedioate
CID 10812754
2-ethoxycarbonyl-4-(4-heptoxyphenyl)-2-methylbutanoic acid
CID 10690152
2-amino-2-[2-(4-heptoxyphenyl)ethyl]-3-methylbutan-1-ol;hydrochloride
CID 22439347
diethyl 2-butyl-2-[2-(4-heptoxyphenyl)ethyl]propanedioate;2-ethoxycarbonyl-2-[2-(4-heptoxyphenyl)ethyl]hexanoic acid
CID 70146121
tert-butyl N-[4-(4-heptoxyphenyl)-1-hydroxy-2-methylbutan-2-yl]carbamate
CID 58972210
(4R)-4-amino-6-(4-heptoxyphenyl)-4-methylhexanoic acid
CID 11772019
[2-(acetyloxymethyl)-2-amino-4-(4-heptoxyphenyl)butyl] acetate
CID 10810592
diethyl 2-acetamido-2-[2-[4-(7-trimethylsilylheptoxy)phenyl]ethyl]propanedioate
CID 139768327
2-amino-2-[2-(4-hexoxyphenyl)ethyl]propane-1,3-diol
CID 11483309

Frequently Asked Questions

What is the IUPAC name of ethyl 7-amino-2,7-bis[2-(4-heptoxyphenyl)ethyl]-6-hydroxy-2-(methoxycarbonylamino)-4,9-dimethyldecanoate?
The IUPAC name of ethyl 7-amino-2,7-bis[2-(4-heptoxyphenyl)ethyl]-6-hydroxy-2-(methoxycarbonylamino)-4,9-dimethyldecanoate (CID 70146137) is ethyl 7-amino-2,7-bis[2-(4-heptoxyphenyl)ethyl]-6-hydroxy-2-(methoxycarbonylamino)-4,9-dimethyldecanoate.
What is the SMILES notation for ethyl 7-amino-2,7-bis[2-(4-heptoxyphenyl)ethyl]-6-hydroxy-2-(methoxycarbonylamino)-4,9-dimethyldecanoate?
The canonical SMILES for ethyl 7-amino-2,7-bis[2-(4-heptoxyphenyl)ethyl]-6-hydroxy-2-(methoxycarbonylamino)-4,9-dimethyldecanoate is CCCCCCCOc1ccc(CCC(CC(C)CC(O)C(N)(CCc2ccc(OCCCCCCC)cc2)CC(C)C)(NC(=O)OC)C(=O)OCC)cc1.
What is the InChIKey of ethyl 7-amino-2,7-bis[2-(4-heptoxyphenyl)ethyl]-6-hydroxy-2-(methoxycarbonylamino)-4,9-dimethyldecanoate?
The InChIKey is NDDOFIQAMILJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H76N2O7/c1-8-11-13-15-17-31-54-40-23-19-38(20-24-40)27-29-45(47,34-36(4)5)42(49)33-37(6)35-46(43(50)53-10-3,48-44(51)52-7)30-28-39-21-25-41(26-22-39)55-32-18-16-14-12-9-2/h19-26,36-37,42,49H,8-18,27-35,47H2,1-7H3,(H,48,51).
What are the key properties of ethyl 7-amino-2,7-bis[2-(4-heptoxyphenyl)ethyl]-6-hydroxy-2-(methoxycarbonylamino)-4,9-dimethyldecanoate?
ethyl 7-amino-2,7-bis[2-(4-heptoxyphenyl)ethyl]-6-hydroxy-2-(methoxycarbonylamino)-4,9-dimethyldecanoate has a molecular weight of 769.12 g/mol, XLogP of 10.13, 30 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-amino-2,7-bis[2-(4-heptoxyphenyl)ethyl]-6-hydroxy-2-(methoxycarbonylamino)-4,9-dimethyldecanoate is sourced from PubChem (CID 70146137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).