tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-prop-1-en-2-yloxy-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C28H42N4O9S — CID 89057469

IUPACtert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-prop-1-en-2-yloxy-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESC=C(C)O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3/C=C\COCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1
InChIInChI=1S/C28H42N4O9S/c1-17(2)40-19-14-22-23(33)30-28(25(35)31-42(37,38)20-10-11-20)15-18(28)8-6-12-39-13-7-9-21(24(34)32(22)16-19)29-26(36)41-27(3,4)5/h6,8,18-22H,1,7,9-16H2,2-5H3,(H,29,36)(H,30,33)(H,31,35)/b8-6-/t18-,19-,21+,22+,28-/m1/s1
InChIKeyYLKHQMDKCVIMQT-ZZYNKCBMSA-N
MW610.73 g/mol
LogP1.25
Rot. Bonds6

About tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-prop-1-en-2-yloxy-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-prop-1-en-2-yloxy-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 89057469) has the molecular formula C28H42N4O9S and a molecular weight of 610.73 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-prop-1-en-2-yloxy-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-prop-1-en-2-yloxy-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
PubChem CID89057469
Molecular FormulaC28H42N4O9S
Molecular Weight610.73 g/mol
Exact Mass610.27
IUPAC Nametert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-prop-1-en-2-yloxy-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESC=C(C)O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3/C=C\COCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1
InChIInChI=1S/C28H42N4O9S/c1-17(2)40-19-14-22-23(33)30-28(25(35)31-42(37,38)20-10-11-20)15-18(28)8-6-12-39-13-7-9-21(24(34)32(22)16-19)29-26(36)41-27(3,4)5/h6,8,18-22H,1,7,9-16H2,2-5H3,(H,29,36)(H,30,33)(H,31,35)/b8-6-/t18-,19-,21+,22+,28-/m1/s1
InChIKeyYLKHQMDKCVIMQT-ZZYNKCBMSA-N
XLogP1.25
TPSA169.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.73
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-prop-1-en-2-yloxy-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate with MolForge

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Related Compounds

[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 2,2-dimethylpropanoate
CID 58856950
[4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] cyclohexanecarboxylate
CID 86612081
tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-phenylmethoxy-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 91025563
[4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-phenylbenzoate
CID 73227125
[(7Z)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 2-phenylbutanoate
CID 140513025
methyl 2-[[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxycarbonylamino]benzoate
CID 58856903
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(4-fluoro-1,3-dihydroisoindol-2-yl)oxymethoxy]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 89015871
tert-butyl N-[(1S,4R,6S,13S,17R)-17-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopropylsulfonylcarbamoyl)-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate
CID 90915030
tert-butyl N-[(1S,4R,6S,14S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 91461500
tert-butyl N-[(7Z)-18-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 67329646
4-O-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 91601009
tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-pyrazol-1-ylisoquinolin-1-yl)oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58798532

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-prop-1-en-2-yloxy-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-prop-1-en-2-yloxy-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 89057469) is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-prop-1-en-2-yloxy-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-prop-1-en-2-yloxy-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-prop-1-en-2-yloxy-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is C=C(C)O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3/C=C\COCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1.
What is the InChIKey of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-prop-1-en-2-yloxy-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The InChIKey is YLKHQMDKCVIMQT-ZZYNKCBMSA-N. The full InChI is InChI=1S/C28H42N4O9S/c1-17(2)40-19-14-22-23(33)30-28(25(35)31-42(37,38)20-10-11-20)15-18(28)8-6-12-39-13-7-9-21(24(34)32(22)16-19)29-26(36)41-27(3,4)5/h6,8,18-22H,1,7,9-16H2,2-5H3,(H,29,36)(H,30,33)(H,31,35)/b8-6-/t18-,19-,21+,22+,28-/m1/s1.
What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-prop-1-en-2-yloxy-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-prop-1-en-2-yloxy-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 610.73 g/mol, XLogP of 1.25, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-prop-1-en-2-yloxy-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 89057469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).