2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;prop-2-yn-1-ol;prop-2-ynyl 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C38H66N4O13 — CID 159163221

IUPAC2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;prop-2-yn-1-ol;prop-2-ynyl 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESC#CCO.C#CCOC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.CC(C)(C)OC(=O)NCCCCC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C19H32N2O6.C16H30N2O6.C3H4O/c1-8-13-25-15(22)14(21-17(24)27-19(5,6)7)11-9-10-12-20-16(23)26-18(2,3)4;1-15(2,3)23-13(21)17-10-8-7-9-11(12(19)20)18-14(22)24-16(4,5)6;1-2-3-4/h1,14H,9-13H2,2-7H3,(H,20,23)(H,21,24);11H,7-10H2,1-6H3,(H,17,21)(H,18,22)(H,19,20);1,4H,3H2
InChIKeyKKTHKCCUQROYAG-UHFFFAOYSA-N
MW786.96 g/mol
LogP5.02
Rot. Bonds15

About 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;prop-2-yn-1-ol;prop-2-ynyl 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;prop-2-yn-1-ol;prop-2-ynyl 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 159163221) has the molecular formula C38H66N4O13 and a molecular weight of 786.96 g/mol. Its IUPAC name is 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;prop-2-yn-1-ol;prop-2-ynyl 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Name2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;prop-2-yn-1-ol;prop-2-ynyl 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID159163221
Molecular FormulaC38H66N4O13
Molecular Weight786.96 g/mol
Exact Mass786.46
IUPAC Name2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;prop-2-yn-1-ol;prop-2-ynyl 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESC#CCO.C#CCOC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.CC(C)(C)OC(=O)NCCCCC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C19H32N2O6.C16H30N2O6.C3H4O/c1-8-13-25-15(22)14(21-17(24)27-19(5,6)7)11-9-10-12-20-16(23)26-18(2,3)4;1-15(2,3)23-13(21)17-10-8-7-9-11(12(19)20)18-14(22)24-16(4,5)6;1-2-3-4/h1,14H,9-13H2,2-7H3,(H,20,23)(H,21,24);11H,7-10H2,1-6H3,(H,17,21)(H,18,22)(H,19,20);1,4H,3H2
InChIKeyKKTHKCCUQROYAG-UHFFFAOYSA-N
XLogP5.02
TPSA237.15 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500786.96
LogP ≤ 55.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;prop-2-yn-1-ol;prop-2-ynyl 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate with MolForge

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Related Compounds

(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 141497187
6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 58984404
2,6-bis(prop-2-ynoxycarbonylamino)hexanoic acid
CID 90390791
(2S)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 86666530
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(pent-4-ynoylamino)hexanoic acid
CID 86663654
2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-ynoic acid
CID 155890052
tert-butyl N-[(2S)-1-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-sulfanylidenehexan-2-yl]carbamate
CID 87186009
2-(cyclopentanecarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 14181530
CID 163724094
CID 163724094
2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoic acid
CID 87085942
2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(prop-2-enoylamino)hexanoic acid
CID 86044187
2-(tert-butylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 87355340

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;prop-2-yn-1-ol;prop-2-ynyl 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;prop-2-yn-1-ol;prop-2-ynyl 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 159163221) is 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;prop-2-yn-1-ol;prop-2-ynyl 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;prop-2-yn-1-ol;prop-2-ynyl 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;prop-2-yn-1-ol;prop-2-ynyl 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is C#CCO.C#CCOC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.CC(C)(C)OC(=O)NCCCCC(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;prop-2-yn-1-ol;prop-2-ynyl 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is KKTHKCCUQROYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O6.C16H30N2O6.C3H4O/c1-8-13-25-15(22)14(21-17(24)27-19(5,6)7)11-9-10-12-20-16(23)26-18(2,3)4;1-15(2,3)23-13(21)17-10-8-7-9-11(12(19)20)18-14(22)24-16(4,5)6;1-2-3-4/h1,14H,9-13H2,2-7H3,(H,20,23)(H,21,24);11H,7-10H2,1-6H3,(H,17,21)(H,18,22)(H,19,20);1,4H,3H2.
What are the key properties of 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;prop-2-yn-1-ol;prop-2-ynyl 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;prop-2-yn-1-ol;prop-2-ynyl 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 786.96 g/mol, XLogP of 5.02, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;prop-2-yn-1-ol;prop-2-ynyl 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 159163221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).