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

C32H44N4O9S — CID 91025563

IUPACtert-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
SMILESCC(C)(C)OC(=O)N[C@H]1CCCOCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C1=O
InChIInChI=1S/C32H44N4O9S/c1-31(2,3)45-30(40)33-25-12-8-16-43-15-7-11-22-18-32(22,29(39)35-46(41,42)24-13-14-24)34-27(37)26-17-23(19-36(26)28(25)38)44-20-21-9-5-4-6-10-21/h4-7,9-11,22-26H,8,12-20H2,1-3H3,(H,33,40)(H,34,37)(H,35,39)/t22-,23-,25+,26+,32-/m1/s1
InChIKeyZHIFWPHRSGROQU-XTDZUUPYSA-N
MW660.79 g/mol
LogP1.92
Rot. Bonds7

About 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

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 (PubChem CID 91025563) has the molecular formula C32H44N4O9S and a molecular weight of 660.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID91025563
Molecular FormulaC32H44N4O9S
Molecular Weight660.79 g/mol
Exact Mass660.28
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N[C@H]1CCCOCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C1=O
InChIInChI=1S/C32H44N4O9S/c1-31(2,3)45-30(40)33-25-12-8-16-43-15-7-11-22-18-32(22,29(39)35-46(41,42)24-13-14-24)34-27(37)26-17-23(19-36(26)28(25)38)44-20-21-9-5-4-6-10-21/h4-7,9-11,22-26H,8,12-20H2,1-3H3,(H,33,40)(H,34,37)(H,35,39)/t22-,23-,25+,26+,32-/m1/s1
InChIKeyZHIFWPHRSGROQU-XTDZUUPYSA-N
XLogP1.92
TPSA169.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.79
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
[(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
[(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
[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
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
[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,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
(1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-phenylmethoxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 91491807
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
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,6R,7Z,14S,18R)-4-(cyclobutylsulfonylcarbamoyl)-18-isoquinolin-1-yloxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58798715
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N[C@H]1CCCOCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C1=O.
What is the InChIKey of 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?
The InChIKey is ZHIFWPHRSGROQU-XTDZUUPYSA-N. The full InChI is InChI=1S/C32H44N4O9S/c1-31(2,3)45-30(40)33-25-12-8-16-43-15-7-11-22-18-32(22,29(39)35-46(41,42)24-13-14-24)34-27(37)26-17-23(19-36(26)28(25)38)44-20-21-9-5-4-6-10-21/h4-7,9-11,22-26H,8,12-20H2,1-3H3,(H,33,40)(H,34,37)(H,35,39)/t22-,23-,25+,26+,32-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 660.79 g/mol, XLogP of 1.92, 7 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,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 is sourced from PubChem (CID 91025563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).