[2,2-dimethyl-3-(4-methylpiperidin-1-yl)propyl] N-[(1S,7S,8Z,15S)-6-cyclopropylsulfonyl-2,5,16-trioxo-3,6,17-triazatricyclo[15.3.0.04,7]icos-8-en-15-yl]carbamate

C32H51N5O7S — CID 90260925

IUPAC[2,2-dimethyl-3-(4-methylpiperidin-1-yl)propyl] N-[(1S,7S,8Z,15S)-6-cyclopropylsulfonyl-2,5,16-trioxo-3,6,17-triazatricyclo[15.3.0.04,7]icos-8-en-15-yl]carbamate
SMILESCC1CCN(CC(C)(C)COC(=O)N[C@H]2CCCCC/C=C\[C@H]3C(NC(=O)[C@@H]4CCCN4C2=O)C(=O)N3S(=O)(=O)C2CC2)CC1
InChIInChI=1S/C32H51N5O7S/c1-22-15-18-35(19-16-22)20-32(2,3)21-44-31(41)33-24-10-7-5-4-6-8-11-25-27(30(40)37(25)45(42,43)23-13-14-23)34-28(38)26-12-9-17-36(26)29(24)39/h8,11,22-27H,4-7,9-10,12-21H2,1-3H3,(H,33,41)(H,34,38)/b11-8-/t24-,25-,26-,27?/m0/s1
InChIKeyPLRIMPUFRJYDEO-QCAHGJHWSA-N
MW649.86 g/mol
LogP2.54
Rot. Bonds7

About [2,2-dimethyl-3-(4-methylpiperidin-1-yl)propyl] N-[(1S,7S,8Z,15S)-6-cyclopropylsulfonyl-2,5,16-trioxo-3,6,17-triazatricyclo[15.3.0.04,7]icos-8-en-15-yl]carbamate

[2,2-dimethyl-3-(4-methylpiperidin-1-yl)propyl] N-[(1S,7S,8Z,15S)-6-cyclopropylsulfonyl-2,5,16-trioxo-3,6,17-triazatricyclo[15.3.0.04,7]icos-8-en-15-yl]carbamate (PubChem CID 90260925) has the molecular formula C32H51N5O7S and a molecular weight of 649.86 g/mol. Its IUPAC name is [2,2-dimethyl-3-(4-methylpiperidin-1-yl)propyl] N-[(1S,7S,8Z,15S)-6-cyclopropylsulfonyl-2,5,16-trioxo-3,6,17-triazatricyclo[15.3.0.04,7]icos-8-en-15-yl]carbamate.

Molecular Properties

Compound Name[2,2-dimethyl-3-(4-methylpiperidin-1-yl)propyl] N-[(1S,7S,8Z,15S)-6-cyclopropylsulfonyl-2,5,16-trioxo-3,6,17-triazatricyclo[15.3.0.04,7]icos-8-en-15-yl]carbamate
PubChem CID90260925
Molecular FormulaC32H51N5O7S
Molecular Weight649.86 g/mol
Exact Mass649.35
IUPAC Name[2,2-dimethyl-3-(4-methylpiperidin-1-yl)propyl] N-[(1S,7S,8Z,15S)-6-cyclopropylsulfonyl-2,5,16-trioxo-3,6,17-triazatricyclo[15.3.0.04,7]icos-8-en-15-yl]carbamate
SMILESCC1CCN(CC(C)(C)COC(=O)N[C@H]2CCCCC/C=C\[C@H]3C(NC(=O)[C@@H]4CCCN4C2=O)C(=O)N3S(=O)(=O)C2CC2)CC1
InChIInChI=1S/C32H51N5O7S/c1-22-15-18-35(19-16-22)20-32(2,3)21-44-31(41)33-24-10-7-5-4-6-8-11-25-27(30(40)37(25)45(42,43)23-13-14-23)34-28(38)26-12-9-17-36(26)29(24)39/h8,11,22-27H,4-7,9-10,12-21H2,1-3H3,(H,33,41)(H,34,38)/b11-8-/t24-,25-,26-,27?/m0/s1
InChIKeyPLRIMPUFRJYDEO-QCAHGJHWSA-N
XLogP2.54
TPSA145.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.86
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2,2-dimethyl-3-(4-methylpiperidin-1-yl)propyl] N-[(1S,7S,8Z,15S)-6-cyclopropylsulfonyl-2,5,16-trioxo-3,6,17-triazatricyclo[15.3.0.04,7]icos-8-en-15-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1S,4R,6R,7Z)-4-(cyclopropylsulfonylcarbamoyl)-2,17-dioxo-3,18-diazatricyclo[16.3.0.04,6]henicos-7-en-16-yl]carbamate
CID 58828375
cyclopentyl N-[(3S,9Z,11S,12R,15S)-12-(cyclopropylsulfonylcarbamoyl)-11-ethyl-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-en-3-yl]carbamate
CID 70252495
ethyl (7E)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 67106043
tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 91536331
tert-butyl N-[(1S,4R,6S,7Z)-4-(cyclopentylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70826806
tert-butyl N-[(1S,4R,6S,7Z,14S)-2,15-dioxo-4-(propylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70317794
tert-butyl N-[(1S,4R,6S,14S)-4-(tert-butylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 91256053
tert-butyl N-[(1S,4R,6S,7Z,14S)-4-[[3-fluoro-2-(fluoromethyl)-2-hydroxypropyl]carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70835963
tert-butyl N-[(1S,4R,6S,14S)-4-(2-methylpropylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 91488715
methyl (4R,7Z,14S)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 143018615
(1S,4R,6R,7Z,14S)-14-acetamido-N-cyclopropylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 59554302
tert-butyl N-[(7Z)-4-[(2-ethylpiperidin-1-yl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 142787374

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-(4-methylpiperidin-1-yl)propyl] N-[(1S,7S,8Z,15S)-6-cyclopropylsulfonyl-2,5,16-trioxo-3,6,17-triazatricyclo[15.3.0.04,7]icos-8-en-15-yl]carbamate?
The IUPAC name of [2,2-dimethyl-3-(4-methylpiperidin-1-yl)propyl] N-[(1S,7S,8Z,15S)-6-cyclopropylsulfonyl-2,5,16-trioxo-3,6,17-triazatricyclo[15.3.0.04,7]icos-8-en-15-yl]carbamate (CID 90260925) is [2,2-dimethyl-3-(4-methylpiperidin-1-yl)propyl] N-[(1S,7S,8Z,15S)-6-cyclopropylsulfonyl-2,5,16-trioxo-3,6,17-triazatricyclo[15.3.0.04,7]icos-8-en-15-yl]carbamate.
What is the SMILES notation for [2,2-dimethyl-3-(4-methylpiperidin-1-yl)propyl] N-[(1S,7S,8Z,15S)-6-cyclopropylsulfonyl-2,5,16-trioxo-3,6,17-triazatricyclo[15.3.0.04,7]icos-8-en-15-yl]carbamate?
The canonical SMILES for [2,2-dimethyl-3-(4-methylpiperidin-1-yl)propyl] N-[(1S,7S,8Z,15S)-6-cyclopropylsulfonyl-2,5,16-trioxo-3,6,17-triazatricyclo[15.3.0.04,7]icos-8-en-15-yl]carbamate is CC1CCN(CC(C)(C)COC(=O)N[C@H]2CCCCC/C=C\[C@H]3C(NC(=O)[C@@H]4CCCN4C2=O)C(=O)N3S(=O)(=O)C2CC2)CC1.
What is the InChIKey of [2,2-dimethyl-3-(4-methylpiperidin-1-yl)propyl] N-[(1S,7S,8Z,15S)-6-cyclopropylsulfonyl-2,5,16-trioxo-3,6,17-triazatricyclo[15.3.0.04,7]icos-8-en-15-yl]carbamate?
The InChIKey is PLRIMPUFRJYDEO-QCAHGJHWSA-N. The full InChI is InChI=1S/C32H51N5O7S/c1-22-15-18-35(19-16-22)20-32(2,3)21-44-31(41)33-24-10-7-5-4-6-8-11-25-27(30(40)37(25)45(42,43)23-13-14-23)34-28(38)26-12-9-17-36(26)29(24)39/h8,11,22-27H,4-7,9-10,12-21H2,1-3H3,(H,33,41)(H,34,38)/b11-8-/t24-,25-,26-,27?/m0/s1.
What are the key properties of [2,2-dimethyl-3-(4-methylpiperidin-1-yl)propyl] N-[(1S,7S,8Z,15S)-6-cyclopropylsulfonyl-2,5,16-trioxo-3,6,17-triazatricyclo[15.3.0.04,7]icos-8-en-15-yl]carbamate?
[2,2-dimethyl-3-(4-methylpiperidin-1-yl)propyl] N-[(1S,7S,8Z,15S)-6-cyclopropylsulfonyl-2,5,16-trioxo-3,6,17-triazatricyclo[15.3.0.04,7]icos-8-en-15-yl]carbamate has a molecular weight of 649.86 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-(4-methylpiperidin-1-yl)propyl] N-[(1S,7S,8Z,15S)-6-cyclopropylsulfonyl-2,5,16-trioxo-3,6,17-triazatricyclo[15.3.0.04,7]icos-8-en-15-yl]carbamate is sourced from PubChem (CID 90260925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).