(1S,4R,6S,14S,18R)-14-anilino-18-(benzotriazol-2-yl)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C34H41N7O5S — CID 123586638

IUPAC(1S,4R,6S,14S,18R)-14-anilino-18-(benzotriazol-2-yl)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESCC1(S(=O)(=O)NC(=O)[C@@]23C[C@H]2C=CCCCCC[C@H](Nc2ccccc2)C(=O)N2C[C@H](n4nc5ccccc5n4)C[C@H]2C(=O)N3)CC1
InChIInChI=1S/C34H41N7O5S/c1-33(18-19-33)47(45,46)39-32(44)34-21-23(34)12-6-3-2-4-9-17-28(35-24-13-7-5-8-14-24)31(43)40-22-25(20-29(40)30(42)36-34)41-37-26-15-10-11-16-27(26)38-41/h5-8,10-16,23,25,28-29,35H,2-4,9,17-22H2,1H3,(H,36,42)(H,39,44)/t23-,25-,28+,29+,34-/m1/s1
InChIKeyUBFGFPKUAIPNFM-KYCKJYICSA-N
MW659.81 g/mol
LogP3.45
Rot. Bonds6

About (1S,4R,6S,14S,18R)-14-anilino-18-(benzotriazol-2-yl)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,14S,18R)-14-anilino-18-(benzotriazol-2-yl)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 123586638) has the molecular formula C34H41N7O5S and a molecular weight of 659.81 g/mol. Its IUPAC name is (1S,4R,6S,14S,18R)-14-anilino-18-(benzotriazol-2-yl)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name(1S,4R,6S,14S,18R)-14-anilino-18-(benzotriazol-2-yl)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
PubChem CID123586638
Molecular FormulaC34H41N7O5S
Molecular Weight659.81 g/mol
Exact Mass659.29
IUPAC Name(1S,4R,6S,14S,18R)-14-anilino-18-(benzotriazol-2-yl)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESCC1(S(=O)(=O)NC(=O)[C@@]23C[C@H]2C=CCCCCC[C@H](Nc2ccccc2)C(=O)N2C[C@H](n4nc5ccccc5n4)C[C@H]2C(=O)N3)CC1
InChIInChI=1S/C34H41N7O5S/c1-33(18-19-33)47(45,46)39-32(44)34-21-23(34)12-6-3-2-4-9-17-28(35-24-13-7-5-8-14-24)31(43)40-22-25(20-29(40)30(42)36-34)41-37-26-15-10-11-16-27(26)38-41/h5-8,10-16,23,25,28-29,35H,2-4,9,17-22H2,1H3,(H,36,42)(H,39,44)/t23-,25-,28+,29+,34-/m1/s1
InChIKeyUBFGFPKUAIPNFM-KYCKJYICSA-N
XLogP3.45
TPSA155.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.81
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,4R,6S,14S,18R)-14-anilino-18-(benzotriazol-2-yl)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide with MolForge

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Related Compounds

(1S,4R,6S,7Z,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[5-[3-(1,3-thiazol-2-yl)phenyl]tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 58213111
(1S,4R,6S,7Z,14S,18R)-14-anilino-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 58213168
(1S,4R,6S,7Z,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-18-[(2E,5Z)-4-methylidenehepta-2,5-dien-3-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 89135089
(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[4-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 70213255
(1S,4R,6S,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[4-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 91303191
(1S,4R,6S,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(3-propan-2-ylimidazo[4,5-c]pyridin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 91331452
[(1S,4R,6R,7Z,14S,18R)-14-(4-aminoanilino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] formate
CID 173475269
14-anilino-N-(dimethylsulfamoyl)-18-hydroxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 77495762
(1S,4R,6S,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-18-(4-methyl-1-propan-2-ylbenzimidazol-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 91382425
(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[3-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 70213249
(1S,4R,6R,7Z,14S,18R)-14-(3-tert-butylanilino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(1-propan-2-ylbenzimidazol-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 58213218
(1S,4R,6S,14S,18R)-14-amino-18-(1H-benzimidazol-2-yloxy)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 91034157

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,14S,18R)-14-anilino-18-(benzotriazol-2-yl)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The IUPAC name of (1S,4R,6S,14S,18R)-14-anilino-18-(benzotriazol-2-yl)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 123586638) is (1S,4R,6S,14S,18R)-14-anilino-18-(benzotriazol-2-yl)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.
What is the SMILES notation for (1S,4R,6S,14S,18R)-14-anilino-18-(benzotriazol-2-yl)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The canonical SMILES for (1S,4R,6S,14S,18R)-14-anilino-18-(benzotriazol-2-yl)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is CC1(S(=O)(=O)NC(=O)[C@@]23C[C@H]2C=CCCCCC[C@H](Nc2ccccc2)C(=O)N2C[C@H](n4nc5ccccc5n4)C[C@H]2C(=O)N3)CC1.
What is the InChIKey of (1S,4R,6S,14S,18R)-14-anilino-18-(benzotriazol-2-yl)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The InChIKey is UBFGFPKUAIPNFM-KYCKJYICSA-N. The full InChI is InChI=1S/C34H41N7O5S/c1-33(18-19-33)47(45,46)39-32(44)34-21-23(34)12-6-3-2-4-9-17-28(35-24-13-7-5-8-14-24)31(43)40-22-25(20-29(40)30(42)36-34)41-37-26-15-10-11-16-27(26)38-41/h5-8,10-16,23,25,28-29,35H,2-4,9,17-22H2,1H3,(H,36,42)(H,39,44)/t23-,25-,28+,29+,34-/m1/s1.
What are the key properties of (1S,4R,6S,14S,18R)-14-anilino-18-(benzotriazol-2-yl)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
(1S,4R,6S,14S,18R)-14-anilino-18-(benzotriazol-2-yl)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 659.81 g/mol, XLogP of 3.45, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,14S,18R)-14-anilino-18-(benzotriazol-2-yl)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 123586638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).