bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl] butanedioate

C26H44N2O10 — CID 175487122

IUPACbis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl] butanedioate
SMILESCC(C)(C)OC(=O)NCCCCCC(=O)OC(=O)CCC(=O)OC(=O)CCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C26H44N2O10/c1-25(2,3)37-23(33)27-17-11-7-9-13-19(29)35-21(31)15-16-22(32)36-20(30)14-10-8-12-18-28-24(34)38-26(4,5)6/h7-18H2,1-6H3,(H,27,33)(H,28,34)
InChIKeyPOLNBRYZFGVJLN-UHFFFAOYSA-N
MW544.64 g/mol
LogP4.08
Rot. Bonds15

About bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl] butanedioate

bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl] butanedioate (PubChem CID 175487122) has the molecular formula C26H44N2O10 and a molecular weight of 544.64 g/mol. Its IUPAC name is bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl] butanedioate.

Molecular Properties

Compound Namebis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl] butanedioate
PubChem CID175487122
Molecular FormulaC26H44N2O10
Molecular Weight544.64 g/mol
Exact Mass544.30
IUPAC Namebis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl] butanedioate
SMILESCC(C)(C)OC(=O)NCCCCCC(=O)OC(=O)CCC(=O)OC(=O)CCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C26H44N2O10/c1-25(2,3)37-23(33)27-17-11-7-9-13-19(29)35-21(31)15-16-22(32)36-20(30)14-10-8-12-18-28-24(34)38-26(4,5)6/h7-18H2,1-6H3,(H,27,33)(H,28,34)
InChIKeyPOLNBRYZFGVJLN-UHFFFAOYSA-N
XLogP4.08
TPSA163.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.64
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dodecanoyl 12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoate
CID 88506811
tert-butyl N-(12-bromododecyl)carbamate
CID 4206147
methyl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-6-oxohexanoate
CID 164886523
iodomethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 18629472
tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
CID 15570048
tert-butyl N-[5-(methylamino)pentyl]carbamate
CID 87263201
tert-butyl 20-(chloromethoxycarbonylamino)icosanoate
CID 177225136
6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexanoic acid
CID 91098300
11-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]undecanoic acid
CID 171702838
tert-butyl N-[4-(hexadecanoylamino)butyl]carbamate
CID 54129865
tert-butyl N-[3-[4-[3-[[10-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]propylamino]-10-oxodecanoyl]amino]propylamino]butylamino]propyl]carbamate
CID 10190757
tert-butyl N-nonylcarbamate;ethane
CID 168941348

Frequently Asked Questions

What is the IUPAC name of bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl] butanedioate?
The IUPAC name of bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl] butanedioate (CID 175487122) is bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl] butanedioate.
What is the SMILES notation for bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl] butanedioate?
The canonical SMILES for bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl] butanedioate is CC(C)(C)OC(=O)NCCCCCC(=O)OC(=O)CCC(=O)OC(=O)CCCCCNC(=O)OC(C)(C)C.
What is the InChIKey of bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl] butanedioate?
The InChIKey is POLNBRYZFGVJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N2O10/c1-25(2,3)37-23(33)27-17-11-7-9-13-19(29)35-21(31)15-16-22(32)36-20(30)14-10-8-12-18-28-24(34)38-26(4,5)6/h7-18H2,1-6H3,(H,27,33)(H,28,34).
What are the key properties of bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl] butanedioate?
bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl] butanedioate has a molecular weight of 544.64 g/mol, XLogP of 4.08, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl] butanedioate is sourced from PubChem (CID 175487122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).