cyclopentyl N-[(1S,4R,6S,7E,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[4-phenyl-5-[6-(trifluoromethoxy)-3-pyridinyl]triazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C41H47F3N8O8S — CID 24949627

IUPACcyclopentyl N-[(1S,4R,6S,7E,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[4-phenyl-5-[6-(trifluoromethoxy)-3-pyridinyl]triazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESO=C(N[C@@H]1CCCCC/C=C/[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](n3nc(-c4ccccc4)c(-c4ccc(OC(F)(F)F)nc4)n3)CN2C1=O)OC1CCCC1
InChIInChI=1S/C41H47F3N8O8S/c42-41(43,44)60-33-20-17-26(23-45-33)35-34(25-11-5-4-6-12-25)48-52(49-35)28-21-32-36(53)47-40(38(55)50-61(57,58)30-18-19-30)22-27(40)13-7-2-1-3-8-16-31(37(54)51(32)24-28)46-39(56)59-29-14-9-10-15-29/h4-7,11-13,17,20,23,27-32H,1-3,8-10,14-16,18-19,21-22,24H2,(H,46,56)(H,47,53)(H,50,55)/b13-7+/t27-,28-,31-,32+,40-/m1/s1
InChIKeyOQQWJRMRAJNKKE-JWFZNHLISA-N
MW868.94 g/mol
LogP5.09
Rot. Bonds9

About cyclopentyl N-[(1S,4R,6S,7E,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[4-phenyl-5-[6-(trifluoromethoxy)-3-pyridinyl]triazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

cyclopentyl N-[(1S,4R,6S,7E,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[4-phenyl-5-[6-(trifluoromethoxy)-3-pyridinyl]triazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 24949627) has the molecular formula C41H47F3N8O8S and a molecular weight of 868.94 g/mol. Its IUPAC name is cyclopentyl N-[(1S,4R,6S,7E,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[4-phenyl-5-[6-(trifluoromethoxy)-3-pyridinyl]triazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

Compound Namecyclopentyl N-[(1S,4R,6S,7E,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[4-phenyl-5-[6-(trifluoromethoxy)-3-pyridinyl]triazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
PubChem CID24949627
Molecular FormulaC41H47F3N8O8S
Molecular Weight868.94 g/mol
Exact Mass868.32
IUPAC Namecyclopentyl N-[(1S,4R,6S,7E,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[4-phenyl-5-[6-(trifluoromethoxy)-3-pyridinyl]triazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESO=C(N[C@@H]1CCCCC/C=C/[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](n3nc(-c4ccccc4)c(-c4ccc(OC(F)(F)F)nc4)n3)CN2C1=O)OC1CCCC1
InChIInChI=1S/C41H47F3N8O8S/c42-41(43,44)60-33-20-17-26(23-45-33)35-34(25-11-5-4-6-12-25)48-52(49-35)28-21-32-36(53)47-40(38(55)50-61(57,58)30-18-19-30)22-27(40)13-7-2-1-3-8-16-31(37(54)51(32)24-28)46-39(56)59-29-14-9-10-15-29/h4-7,11-13,17,20,23,27-32H,1-3,8-10,14-16,18-19,21-22,24H2,(H,46,56)(H,47,53)(H,50,55)/b13-7+/t27-,28-,31-,32+,40-/m1/s1
InChIKeyOQQWJRMRAJNKKE-JWFZNHLISA-N
XLogP5.09
TPSA203.81 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500868.94
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze cyclopentyl N-[(1S,4R,6S,7E,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[4-phenyl-5-[6-(trifluoromethoxy)-3-pyridinyl]triazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate with MolForge

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Related Compounds

cyclopentyl N-[(1S,4R,6S,7E,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[4-(6-methoxy-3-pyridinyl)-5-phenyltriazol-2-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 24949626
(1S,4R,6S,14S,18R)-18-(4-bromo-5-phenyltriazol-2-yl)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 90821609
cyclobutyl N-[(1S,7Z)-18-[4,5-bis(3-fluorophenyl)-6-oxopyridazin-1-yl]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 24826977
cyclopentyl N-[(1S,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[4-(3-fluorophenyl)-5-methoxy-6-oxopyridazin-1-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 24826653
(1S,4S,6S,7Z,14R,18S)-18-(4,5-diphenyltriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 70959939
cyclobutyl N-[(1S,7Z)-4-(cyclopropylsulfonylcarbamoyl)-18-(4-naphthalen-1-yl-6-oxopyridazin-1-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 24826884
cyclobutyl N-[(1S,4S,6S,7Z,14S,18R)-18-[(E)-[cyclohexyl(phenyl)methylidene]amino]oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 25010142
tert-butyl N-[(1S,4R,6S,7E,14R,18R)-4-(benzenesulfonylcarbamoyl)-2,15-dioxo-18-(4-phenyl-5-propyltriazol-2-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 24951250
(1S,4S,6S,7Z,14S,18S)-18-[4-[4-(dimethylamino)phenyl]-5-phenyltriazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11216265
cyclopentyl N-[(7Z)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(2-phenylpyrimido[1,2-a]benzimidazol-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 53340724
(1S,4S,6R,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(4,5-diphenyl-1,3-thiazol-2-yl)amino]-18-[(2-methylpropan-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 25142626
[(1S,4R,6S,7Z,14S,18S)-14-(cyclopentyloxycarbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-bromobenzenesulfonate
CID 89171964

Frequently Asked Questions

What is the IUPAC name of cyclopentyl N-[(1S,4R,6S,7E,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[4-phenyl-5-[6-(trifluoromethoxy)-3-pyridinyl]triazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The IUPAC name of cyclopentyl N-[(1S,4R,6S,7E,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[4-phenyl-5-[6-(trifluoromethoxy)-3-pyridinyl]triazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 24949627) is cyclopentyl N-[(1S,4R,6S,7E,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[4-phenyl-5-[6-(trifluoromethoxy)-3-pyridinyl]triazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.
What is the SMILES notation for cyclopentyl N-[(1S,4R,6S,7E,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[4-phenyl-5-[6-(trifluoromethoxy)-3-pyridinyl]triazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The canonical SMILES for cyclopentyl N-[(1S,4R,6S,7E,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[4-phenyl-5-[6-(trifluoromethoxy)-3-pyridinyl]triazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is O=C(N[C@@H]1CCCCC/C=C/[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](n3nc(-c4ccccc4)c(-c4ccc(OC(F)(F)F)nc4)n3)CN2C1=O)OC1CCCC1.
What is the InChIKey of cyclopentyl N-[(1S,4R,6S,7E,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[4-phenyl-5-[6-(trifluoromethoxy)-3-pyridinyl]triazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The InChIKey is OQQWJRMRAJNKKE-JWFZNHLISA-N. The full InChI is InChI=1S/C41H47F3N8O8S/c42-41(43,44)60-33-20-17-26(23-45-33)35-34(25-11-5-4-6-12-25)48-52(49-35)28-21-32-36(53)47-40(38(55)50-61(57,58)30-18-19-30)22-27(40)13-7-2-1-3-8-16-31(37(54)51(32)24-28)46-39(56)59-29-14-9-10-15-29/h4-7,11-13,17,20,23,27-32H,1-3,8-10,14-16,18-19,21-22,24H2,(H,46,56)(H,47,53)(H,50,55)/b13-7+/t27-,28-,31-,32+,40-/m1/s1.
What are the key properties of cyclopentyl N-[(1S,4R,6S,7E,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[4-phenyl-5-[6-(trifluoromethoxy)-3-pyridinyl]triazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
cyclopentyl N-[(1S,4R,6S,7E,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[4-phenyl-5-[6-(trifluoromethoxy)-3-pyridinyl]triazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 868.94 g/mol, XLogP of 5.09, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl N-[(1S,4R,6S,7E,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[4-phenyl-5-[6-(trifluoromethoxy)-3-pyridinyl]triazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 24949627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).