5-decyl-3-[[5-decyl-2-(2-methoxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-2-(2-methoxyethyl)benzoic acid

C45H72N2O7 — CID 15384420

IUPAC5-decyl-3-[[5-decyl-2-(2-methoxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-2-(2-methoxyethyl)benzoic acid
SMILESCCCCCCCCCCc1cc(NC(=O)c2cc(CCCCCCCCCC)cc(NC(=O)OC(C)(C)C)c2CCOC)c(CCOC)c(C(=O)O)c1
InChIInChI=1S/C45H72N2O7/c1-8-10-12-14-16-18-20-22-24-34-30-38(36(26-28-52-6)41(33-34)47-44(51)54-45(3,4)5)42(48)46-40-32-35(25-23-21-19-17-15-13-11-9-2)31-39(43(49)50)37(40)27-29-53-7/h30-33H,8-29H2,1-7H3,(H,46,48)(H,47,51)(H,49,50)
InChIKeyAXDHERWCPZMFHF-UHFFFAOYSA-N
MW753.08 g/mol
LogP11.73
Rot. Bonds28

About 5-decyl-3-[[5-decyl-2-(2-methoxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-2-(2-methoxyethyl)benzoic acid

5-decyl-3-[[5-decyl-2-(2-methoxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-2-(2-methoxyethyl)benzoic acid (PubChem CID 15384420) has the molecular formula C45H72N2O7 and a molecular weight of 753.08 g/mol. Its IUPAC name is 5-decyl-3-[[5-decyl-2-(2-methoxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-2-(2-methoxyethyl)benzoic acid.

Molecular Properties

Compound Name5-decyl-3-[[5-decyl-2-(2-methoxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-2-(2-methoxyethyl)benzoic acid
PubChem CID15384420
Molecular FormulaC45H72N2O7
Molecular Weight753.08 g/mol
Exact Mass752.53
IUPAC Name5-decyl-3-[[5-decyl-2-(2-methoxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-2-(2-methoxyethyl)benzoic acid
SMILESCCCCCCCCCCc1cc(NC(=O)c2cc(CCCCCCCCCC)cc(NC(=O)OC(C)(C)C)c2CCOC)c(CCOC)c(C(=O)O)c1
InChIInChI=1S/C45H72N2O7/c1-8-10-12-14-16-18-20-22-24-34-30-38(36(26-28-52-6)41(33-34)47-44(51)54-45(3,4)5)42(48)46-40-32-35(25-23-21-19-17-15-13-11-9-2)31-39(43(49)50)37(40)27-29-53-7/h30-33H,8-29H2,1-7H3,(H,46,48)(H,47,51)(H,49,50)
InChIKeyAXDHERWCPZMFHF-UHFFFAOYSA-N
XLogP11.73
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.08
LogP ≤ 511.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-decyl-3-[[5-decyl-2-(2-methoxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-2-(2-methoxyethyl)benzoic acid with MolForge

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Related Compounds

tert-butyl N-[2-(3-oxooctanoylamino)-4-pentylphenyl]carbamate
CID 87903396
tert-butyl N-[5-(4-aminobutyl)-2-fluorophenyl]carbamate
CID 117453895
4-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid
CID 117478859
2,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 122204937
tert-butyl N-(5-hexylthiophen-3-yl)carbamate
CID 114749403
3,5-dihexylbenzoic acid
CID 141246135
5-hexyl-2-(methylamino)benzoic acid
CID 142177835
2,4-dimethoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 45356710
1-[2,4-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]naphthalene-2-carboxylic acid
CID 154721514
tert-butyl N-[5-(hexylamino)-2-methoxyphenyl]carbamate
CID 107239632
4-[4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid
CID 117108437
2-bromo-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 127019234

Frequently Asked Questions

What is the IUPAC name of 5-decyl-3-[[5-decyl-2-(2-methoxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-2-(2-methoxyethyl)benzoic acid?
The IUPAC name of 5-decyl-3-[[5-decyl-2-(2-methoxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-2-(2-methoxyethyl)benzoic acid (CID 15384420) is 5-decyl-3-[[5-decyl-2-(2-methoxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-2-(2-methoxyethyl)benzoic acid.
What is the SMILES notation for 5-decyl-3-[[5-decyl-2-(2-methoxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-2-(2-methoxyethyl)benzoic acid?
The canonical SMILES for 5-decyl-3-[[5-decyl-2-(2-methoxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-2-(2-methoxyethyl)benzoic acid is CCCCCCCCCCc1cc(NC(=O)c2cc(CCCCCCCCCC)cc(NC(=O)OC(C)(C)C)c2CCOC)c(CCOC)c(C(=O)O)c1.
What is the InChIKey of 5-decyl-3-[[5-decyl-2-(2-methoxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-2-(2-methoxyethyl)benzoic acid?
The InChIKey is AXDHERWCPZMFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H72N2O7/c1-8-10-12-14-16-18-20-22-24-34-30-38(36(26-28-52-6)41(33-34)47-44(51)54-45(3,4)5)42(48)46-40-32-35(25-23-21-19-17-15-13-11-9-2)31-39(43(49)50)37(40)27-29-53-7/h30-33H,8-29H2,1-7H3,(H,46,48)(H,47,51)(H,49,50).
What are the key properties of 5-decyl-3-[[5-decyl-2-(2-methoxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-2-(2-methoxyethyl)benzoic acid?
5-decyl-3-[[5-decyl-2-(2-methoxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-2-(2-methoxyethyl)benzoic acid has a molecular weight of 753.08 g/mol, XLogP of 11.73, 28 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decyl-3-[[5-decyl-2-(2-methoxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-2-(2-methoxyethyl)benzoic acid is sourced from PubChem (CID 15384420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).