tert-butyl N-[(3S,7S,8S)-8-[(1S)-1-hydroxyethyl]-11-methyl-2-oxo-7-propoxydodecan-3-yl]carbamate;(2S,6S,7S)-7-[(1S)-1-hydroxyethyl]-10-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-propoxyundecanoic acid

C45H88N2O11 — CID 161131256

IUPACtert-butyl N-[(3S,7S,8S)-8-[(1S)-1-hydroxyethyl]-11-methyl-2-oxo-7-propoxydodecan-3-yl]carbamate;(2S,6S,7S)-7-[(1S)-1-hydroxyethyl]-10-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-propoxyundecanoic acid
SMILESCCCO[C@@H](CCC[C@H](NC(=O)OC(C)(C)C)C(=O)O)[C@@H](CCC(C)C)[C@H](C)O.CCCO[C@@H](CCC[C@H](NC(=O)OC(C)(C)C)C(C)=O)[C@@H](CCC(C)C)[C@H](C)O
InChIInChI=1S/C23H45NO5.C22H43NO6/c1-9-15-28-21(19(17(4)25)14-13-16(2)3)12-10-11-20(18(5)26)24-22(27)29-23(6,7)8;1-8-14-28-19(17(16(4)24)13-12-15(2)3)11-9-10-18(20(25)26)23-21(27)29-22(5,6)7/h16-17,19-21,25H,9-15H2,1-8H3,(H,24,27);15-19,24H,8-14H2,1-7H3,(H,23,27)(H,25,26)/t17-,19-,20-,21-;16-,17-,18-,19-/m00/s1
InChIKeyUMFICODCFKJKMJ-VSMCSRCLSA-N
MW833.20 g/mol
LogP9.23
Rot. Bonds28

About tert-butyl N-[(3S,7S,8S)-8-[(1S)-1-hydroxyethyl]-11-methyl-2-oxo-7-propoxydodecan-3-yl]carbamate;(2S,6S,7S)-7-[(1S)-1-hydroxyethyl]-10-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-propoxyundecanoic acid

tert-butyl N-[(3S,7S,8S)-8-[(1S)-1-hydroxyethyl]-11-methyl-2-oxo-7-propoxydodecan-3-yl]carbamate;(2S,6S,7S)-7-[(1S)-1-hydroxyethyl]-10-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-propoxyundecanoic acid (PubChem CID 161131256) has the molecular formula C45H88N2O11 and a molecular weight of 833.20 g/mol. Its IUPAC name is tert-butyl N-[(3S,7S,8S)-8-[(1S)-1-hydroxyethyl]-11-methyl-2-oxo-7-propoxydodecan-3-yl]carbamate;(2S,6S,7S)-7-[(1S)-1-hydroxyethyl]-10-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-propoxyundecanoic acid.

Molecular Properties

Compound Nametert-butyl N-[(3S,7S,8S)-8-[(1S)-1-hydroxyethyl]-11-methyl-2-oxo-7-propoxydodecan-3-yl]carbamate;(2S,6S,7S)-7-[(1S)-1-hydroxyethyl]-10-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-propoxyundecanoic acid
PubChem CID161131256
Molecular FormulaC45H88N2O11
Molecular Weight833.20 g/mol
Exact Mass832.64
IUPAC Nametert-butyl N-[(3S,7S,8S)-8-[(1S)-1-hydroxyethyl]-11-methyl-2-oxo-7-propoxydodecan-3-yl]carbamate;(2S,6S,7S)-7-[(1S)-1-hydroxyethyl]-10-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-propoxyundecanoic acid
SMILESCCCO[C@@H](CCC[C@H](NC(=O)OC(C)(C)C)C(=O)O)[C@@H](CCC(C)C)[C@H](C)O.CCCO[C@@H](CCC[C@H](NC(=O)OC(C)(C)C)C(C)=O)[C@@H](CCC(C)C)[C@H](C)O
InChIInChI=1S/C23H45NO5.C22H43NO6/c1-9-15-28-21(19(17(4)25)14-13-16(2)3)12-10-11-20(18(5)26)24-22(27)29-23(6,7)8;1-8-14-28-19(17(16(4)24)13-12-15(2)3)11-9-10-18(20(25)26)23-21(27)29-22(5,6)7/h16-17,19-21,25H,9-15H2,1-8H3,(H,24,27);15-19,24H,8-14H2,1-7H3,(H,23,27)(H,25,26)/t17-,19-,20-,21-;16-,17-,18-,19-/m00/s1
InChIKeyUMFICODCFKJKMJ-VSMCSRCLSA-N
XLogP9.23
TPSA189.95 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.20
LogP ≤ 59.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[(3S,7S,8S)-8-[(1S)-1-hydroxyethyl]-11-methyl-2-oxo-7-propoxydodecan-3-yl]carbamate;(2S,6S,7S)-7-[(1S)-1-hydroxyethyl]-10-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-propoxyundecanoic acid with MolForge

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25131811
benzyl (2S,6S,7S)-7-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-10-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-propoxyundecanoate
CID 131734629
(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10728329
5-[(1-ethoxy-1-oxopropan-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 141292259
(2S)-6-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 118606197
ethyl 5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 170262393
(2S)-6-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 87274670
[4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-trimethylazanium
CID 87539933
(2S)-4-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 129370818
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoic acid
CID 150578489
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(propan-2-ylamino)hexanoic acid
CID 14840637
5-(2-methoxyethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 103409961

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,7S,8S)-8-[(1S)-1-hydroxyethyl]-11-methyl-2-oxo-7-propoxydodecan-3-yl]carbamate;(2S,6S,7S)-7-[(1S)-1-hydroxyethyl]-10-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-propoxyundecanoic acid?
The IUPAC name of tert-butyl N-[(3S,7S,8S)-8-[(1S)-1-hydroxyethyl]-11-methyl-2-oxo-7-propoxydodecan-3-yl]carbamate;(2S,6S,7S)-7-[(1S)-1-hydroxyethyl]-10-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-propoxyundecanoic acid (CID 161131256) is tert-butyl N-[(3S,7S,8S)-8-[(1S)-1-hydroxyethyl]-11-methyl-2-oxo-7-propoxydodecan-3-yl]carbamate;(2S,6S,7S)-7-[(1S)-1-hydroxyethyl]-10-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-propoxyundecanoic acid.
What is the SMILES notation for tert-butyl N-[(3S,7S,8S)-8-[(1S)-1-hydroxyethyl]-11-methyl-2-oxo-7-propoxydodecan-3-yl]carbamate;(2S,6S,7S)-7-[(1S)-1-hydroxyethyl]-10-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-propoxyundecanoic acid?
The canonical SMILES for tert-butyl N-[(3S,7S,8S)-8-[(1S)-1-hydroxyethyl]-11-methyl-2-oxo-7-propoxydodecan-3-yl]carbamate;(2S,6S,7S)-7-[(1S)-1-hydroxyethyl]-10-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-propoxyundecanoic acid is CCCO[C@@H](CCC[C@H](NC(=O)OC(C)(C)C)C(=O)O)[C@@H](CCC(C)C)[C@H](C)O.CCCO[C@@H](CCC[C@H](NC(=O)OC(C)(C)C)C(C)=O)[C@@H](CCC(C)C)[C@H](C)O.
What is the InChIKey of tert-butyl N-[(3S,7S,8S)-8-[(1S)-1-hydroxyethyl]-11-methyl-2-oxo-7-propoxydodecan-3-yl]carbamate;(2S,6S,7S)-7-[(1S)-1-hydroxyethyl]-10-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-propoxyundecanoic acid?
The InChIKey is UMFICODCFKJKMJ-VSMCSRCLSA-N. The full InChI is InChI=1S/C23H45NO5.C22H43NO6/c1-9-15-28-21(19(17(4)25)14-13-16(2)3)12-10-11-20(18(5)26)24-22(27)29-23(6,7)8;1-8-14-28-19(17(16(4)24)13-12-15(2)3)11-9-10-18(20(25)26)23-21(27)29-22(5,6)7/h16-17,19-21,25H,9-15H2,1-8H3,(H,24,27);15-19,24H,8-14H2,1-7H3,(H,23,27)(H,25,26)/t17-,19-,20-,21-;16-,17-,18-,19-/m00/s1.
What are the key properties of tert-butyl N-[(3S,7S,8S)-8-[(1S)-1-hydroxyethyl]-11-methyl-2-oxo-7-propoxydodecan-3-yl]carbamate;(2S,6S,7S)-7-[(1S)-1-hydroxyethyl]-10-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-propoxyundecanoic acid?
tert-butyl N-[(3S,7S,8S)-8-[(1S)-1-hydroxyethyl]-11-methyl-2-oxo-7-propoxydodecan-3-yl]carbamate;(2S,6S,7S)-7-[(1S)-1-hydroxyethyl]-10-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-propoxyundecanoic acid has a molecular weight of 833.20 g/mol, XLogP of 9.23, 28 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,7S,8S)-8-[(1S)-1-hydroxyethyl]-11-methyl-2-oxo-7-propoxydodecan-3-yl]carbamate;(2S,6S,7S)-7-[(1S)-1-hydroxyethyl]-10-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-propoxyundecanoic acid is sourced from PubChem (CID 161131256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).