methyl 2-[decyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]octanoate

C31H52N2O5 — CID 10907565

IUPACmethyl 2-[decyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]octanoate
SMILESCCCCCCCCCCN(C(=O)c1ccccc1NC(=O)OC(C)(C)C)C(CCCCCC)C(=O)OC
InChIInChI=1S/C31H52N2O5/c1-7-9-11-13-14-15-16-20-24-33(27(29(35)37-6)23-17-12-10-8-2)28(34)25-21-18-19-22-26(25)32-30(36)38-31(3,4)5/h18-19,21-22,27H,7-17,20,23-24H2,1-6H3,(H,32,36)
InChIKeyYTDHBJGOUCCIGJ-UHFFFAOYSA-N
MW532.77 g/mol
LogP8.13
Rot. Bonds18

About methyl 2-[decyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]octanoate

methyl 2-[decyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]octanoate (PubChem CID 10907565) has the molecular formula C31H52N2O5 and a molecular weight of 532.77 g/mol. Its IUPAC name is methyl 2-[decyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]octanoate.

Molecular Properties

Compound Namemethyl 2-[decyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]octanoate
PubChem CID10907565
Molecular FormulaC31H52N2O5
Molecular Weight532.77 g/mol
Exact Mass532.39
IUPAC Namemethyl 2-[decyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]octanoate
SMILESCCCCCCCCCCN(C(=O)c1ccccc1NC(=O)OC(C)(C)C)C(CCCCCC)C(=O)OC
InChIInChI=1S/C31H52N2O5/c1-7-9-11-13-14-15-16-20-24-33(27(29(35)37-6)23-17-12-10-8-2)28(34)25-21-18-19-22-26(25)32-30(36)38-31(3,4)5/h18-19,21-22,27H,7-17,20,23-24H2,1-6H3,(H,32,36)
InChIKeyYTDHBJGOUCCIGJ-UHFFFAOYSA-N
XLogP8.13
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.77
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-pentyl-N-propan-2-yl-2-(propylamino)benzamide
CID 62174124
methyl 2-[[1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-phenylpropanoate
CID 11377212
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]butanoate
CID 107240144
tert-butyl N-[2-(2-methoxyethylcarbamoyl)phenyl]carbamate
CID 65143006
tert-butyl N-[2-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate
CID 18020565
tert-butyl N-(1-aminoundecyl)carbamate
CID 170534301
2-(2-hexadecylicosanoylamino)benzoic acid
CID 70149182
tert-butyl N-[2-(heptan-4-ylamino)phenyl]carbamate
CID 107240279
hexoxy-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamic acid
CID 172715131
methyl (3S)-2-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate
CID 135064321
methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]-4-phenylbutanoate
CID 171550580
tert-butyl N-[5-amino-1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18065985

Frequently Asked Questions

What is the IUPAC name of methyl 2-[decyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]octanoate?
The IUPAC name of methyl 2-[decyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]octanoate (CID 10907565) is methyl 2-[decyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]octanoate.
What is the SMILES notation for methyl 2-[decyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]octanoate?
The canonical SMILES for methyl 2-[decyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]octanoate is CCCCCCCCCCN(C(=O)c1ccccc1NC(=O)OC(C)(C)C)C(CCCCCC)C(=O)OC.
What is the InChIKey of methyl 2-[decyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]octanoate?
The InChIKey is YTDHBJGOUCCIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52N2O5/c1-7-9-11-13-14-15-16-20-24-33(27(29(35)37-6)23-17-12-10-8-2)28(34)25-21-18-19-22-26(25)32-30(36)38-31(3,4)5/h18-19,21-22,27H,7-17,20,23-24H2,1-6H3,(H,32,36).
What are the key properties of methyl 2-[decyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]octanoate?
methyl 2-[decyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]octanoate has a molecular weight of 532.77 g/mol, XLogP of 8.13, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[decyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]octanoate is sourced from PubChem (CID 10907565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).