tert-butyl N-[(5S)-7-chloro-5-[(2-methoxy-2-methylpropanoyl)amino]-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(2-methoxy-2-methylpropanoyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate;methane;1,2-oxazol-3-one

C41H71ClN6O14 — CID 159118626

IUPACtert-butyl N-[(5S)-7-chloro-5-[(2-methoxy-2-methylpropanoyl)amino]-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(2-methoxy-2-methylpropanoyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate;methane;1,2-oxazol-3-one
SMILESC.COC(C)(C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)CCl.COC(C)(C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)COc1ccon1.O=c1cco[nH]1
InChIInChI=1S/C20H33N3O7.C17H31ClN2O5.C3H3NO2.CH4/c1-19(2,3)30-18(26)21-11-8-7-9-14(22-17(25)20(4,5)27-6)15(24)13-28-16-10-12-29-23-16;1-16(2,3)25-15(23)19-10-8-7-9-12(13(21)11-18)20-14(22)17(4,5)24-6;5-3-1-2-6-4-3;/h10,12,14H,7-9,11,13H2,1-6H3,(H,21,26)(H,22,25);12H,7-11H2,1-6H3,(H,19,23)(H,20,22);1-2H,(H,4,5);1H4/t14-;12-;;/m00../s1
InChIKeyKFKCZIMROXCPEG-CEXIAJAWSA-N
MW907.50 g/mol
LogP5.23
Rot. Bonds22

About tert-butyl N-[(5S)-7-chloro-5-[(2-methoxy-2-methylpropanoyl)amino]-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(2-methoxy-2-methylpropanoyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate;methane;1,2-oxazol-3-one

tert-butyl N-[(5S)-7-chloro-5-[(2-methoxy-2-methylpropanoyl)amino]-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(2-methoxy-2-methylpropanoyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate;methane;1,2-oxazol-3-one (PubChem CID 159118626) has the molecular formula C41H71ClN6O14 and a molecular weight of 907.50 g/mol. Its IUPAC name is tert-butyl N-[(5S)-7-chloro-5-[(2-methoxy-2-methylpropanoyl)amino]-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(2-methoxy-2-methylpropanoyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate;methane;1,2-oxazol-3-one.

Molecular Properties

Compound Nametert-butyl N-[(5S)-7-chloro-5-[(2-methoxy-2-methylpropanoyl)amino]-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(2-methoxy-2-methylpropanoyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate;methane;1,2-oxazol-3-one
PubChem CID159118626
Molecular FormulaC41H71ClN6O14
Molecular Weight907.50 g/mol
Exact Mass906.47
IUPAC Nametert-butyl N-[(5S)-7-chloro-5-[(2-methoxy-2-methylpropanoyl)amino]-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(2-methoxy-2-methylpropanoyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate;methane;1,2-oxazol-3-one
SMILESC.COC(C)(C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)CCl.COC(C)(C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)COc1ccon1.O=c1cco[nH]1
InChIInChI=1S/C20H33N3O7.C17H31ClN2O5.C3H3NO2.CH4/c1-19(2,3)30-18(26)21-11-8-7-9-14(22-17(25)20(4,5)27-6)15(24)13-28-16-10-12-29-23-16;1-16(2,3)25-15(23)19-10-8-7-9-12(13(21)11-18)20-14(22)17(4,5)24-6;5-3-1-2-6-4-3;/h10,12,14H,7-9,11,13H2,1-6H3,(H,21,26)(H,22,25);12H,7-11H2,1-6H3,(H,19,23)(H,20,22);1-2H,(H,4,5);1H4/t14-;12-;;/m00../s1
InChIKeyKFKCZIMROXCPEG-CEXIAJAWSA-N
XLogP5.23
TPSA268.72 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500907.50
LogP ≤ 55.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(5S)-7-chloro-5-[(2-methoxy-2-methylpropanoyl)amino]-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(2-methoxy-2-methylpropanoyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate;methane;1,2-oxazol-3-one with MolForge

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Related Compounds

tert-butyl N-[(5S)-7-[(2,6-dimethyl-4-pyridinyl)oxy]-5-[(2-methoxy-2-methylpropanoyl)amino]-6-oxoheptyl]carbamate
CID 134356816
chloro (2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;1,1-diiodoethene;methane;methyl (2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 164987066
N-[(3S)-6-[[amino-(cyanoamino)methylidene]amino]-1-[3-[[1-[[(3S)-6-[[amino-(cyanoamino)methylidene]amino]-1-(1,2-oxazol-3-yloxy)-2-oxohexan-3-yl]amino]-2-methyl-1-oxopropan-2-yl]oxymethyl]-5-fluorophenoxy]-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide
CID 155140408
tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-chloro-6-oxoheptyl]carbamate;chloro(iodo)methane;methyl (2S)-2-[(3-azidobenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 159225206
N-[(3S)-7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]cyclopentanecarboxamide;tert-butyl N-[(5S)-5-(cyclopentanecarbonylamino)-6-oxo-7-(2,3,6-trifluorophenoxy)heptyl]carbamate;hydrochloride
CID 159804877
4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-tripyridin-2-ylphosphanium
CID 159133812
(2,5-dihydroxypyrrol-1-yl) (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 54241207
(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 166999411
tert-butyl N-[(5S)-7-chloro-5-[(6-fluoropyridine-3-carbonyl)amino]-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(6-fluoropyridine-3-carbonyl)amino]-6-oxo-7-(tetrazol-2-yl)heptyl]carbamate;2H-tetrazole
CID 157307581
tert-butyl N-[1-[6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 123364045
(2R)-2-[(2,2-diphenylacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 57003628
tert-butyl 2-[(4-methylbenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 6737401

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-7-chloro-5-[(2-methoxy-2-methylpropanoyl)amino]-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(2-methoxy-2-methylpropanoyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate;methane;1,2-oxazol-3-one?
The IUPAC name of tert-butyl N-[(5S)-7-chloro-5-[(2-methoxy-2-methylpropanoyl)amino]-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(2-methoxy-2-methylpropanoyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate;methane;1,2-oxazol-3-one (CID 159118626) is tert-butyl N-[(5S)-7-chloro-5-[(2-methoxy-2-methylpropanoyl)amino]-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(2-methoxy-2-methylpropanoyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate;methane;1,2-oxazol-3-one.
What is the SMILES notation for tert-butyl N-[(5S)-7-chloro-5-[(2-methoxy-2-methylpropanoyl)amino]-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(2-methoxy-2-methylpropanoyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate;methane;1,2-oxazol-3-one?
The canonical SMILES for tert-butyl N-[(5S)-7-chloro-5-[(2-methoxy-2-methylpropanoyl)amino]-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(2-methoxy-2-methylpropanoyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate;methane;1,2-oxazol-3-one is C.COC(C)(C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)CCl.COC(C)(C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)COc1ccon1.O=c1cco[nH]1.
What is the InChIKey of tert-butyl N-[(5S)-7-chloro-5-[(2-methoxy-2-methylpropanoyl)amino]-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(2-methoxy-2-methylpropanoyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate;methane;1,2-oxazol-3-one?
The InChIKey is KFKCZIMROXCPEG-CEXIAJAWSA-N. The full InChI is InChI=1S/C20H33N3O7.C17H31ClN2O5.C3H3NO2.CH4/c1-19(2,3)30-18(26)21-11-8-7-9-14(22-17(25)20(4,5)27-6)15(24)13-28-16-10-12-29-23-16;1-16(2,3)25-15(23)19-10-8-7-9-12(13(21)11-18)20-14(22)17(4,5)24-6;5-3-1-2-6-4-3;/h10,12,14H,7-9,11,13H2,1-6H3,(H,21,26)(H,22,25);12H,7-11H2,1-6H3,(H,19,23)(H,20,22);1-2H,(H,4,5);1H4/t14-;12-;;/m00../s1.
What are the key properties of tert-butyl N-[(5S)-7-chloro-5-[(2-methoxy-2-methylpropanoyl)amino]-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(2-methoxy-2-methylpropanoyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate;methane;1,2-oxazol-3-one?
tert-butyl N-[(5S)-7-chloro-5-[(2-methoxy-2-methylpropanoyl)amino]-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(2-methoxy-2-methylpropanoyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate;methane;1,2-oxazol-3-one has a molecular weight of 907.50 g/mol, XLogP of 5.23, 22 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S)-7-chloro-5-[(2-methoxy-2-methylpropanoyl)amino]-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(2-methoxy-2-methylpropanoyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate;methane;1,2-oxazol-3-one is sourced from PubChem (CID 159118626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).