(1S,4R,6S,18R)-N-cyclopropylsulfonyl-18-hydroxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C20H30N4O6S — CID 90803588

IUPAC(1S,4R,6S,18R)-N-cyclopropylsulfonyl-18-hydroxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESO=C1N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2C=CCCCCCNC(=O)N2C[C@H](O)C[C@@H]12
InChIInChI=1S/C20H30N4O6S/c25-14-10-16-17(26)22-20(18(27)23-31(29,30)15-7-8-15)11-13(20)6-4-2-1-3-5-9-21-19(28)24(16)12-14/h4,6,13-16,25H,1-3,5,7-12H2,(H,21,28)(H,22,26)(H,23,27)/t13-,14-,16+,20-/m1/s1
InChIKeyWZSZNLVKONDYCF-DHYLWCPWSA-N
MW454.55 g/mol
LogP-0.26
Rot. Bonds3

About (1S,4R,6S,18R)-N-cyclopropylsulfonyl-18-hydroxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,18R)-N-cyclopropylsulfonyl-18-hydroxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 90803588) has the molecular formula C20H30N4O6S and a molecular weight of 454.55 g/mol. Its IUPAC name is (1S,4R,6S,18R)-N-cyclopropylsulfonyl-18-hydroxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name(1S,4R,6S,18R)-N-cyclopropylsulfonyl-18-hydroxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
PubChem CID90803588
Molecular FormulaC20H30N4O6S
Molecular Weight454.55 g/mol
Exact Mass454.19
IUPAC Name(1S,4R,6S,18R)-N-cyclopropylsulfonyl-18-hydroxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESO=C1N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2C=CCCCCCNC(=O)N2C[C@H](O)C[C@@H]12
InChIInChI=1S/C20H30N4O6S/c25-14-10-16-17(26)22-20(18(27)23-31(29,30)15-7-8-15)11-13(20)6-4-2-1-3-5-9-21-19(28)24(16)12-14/h4,6,13-16,25H,1-3,5,7-12H2,(H,21,28)(H,22,26)(H,23,27)/t13-,14-,16+,20-/m1/s1
InChIKeyWZSZNLVKONDYCF-DHYLWCPWSA-N
XLogP-0.26
TPSA144.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 5-0.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,4R,6S,18R)-N-cyclopropylsulfonyl-18-hydroxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide with MolForge

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Related Compounds

(7Z)-18-hydroxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 142701030
(1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 121382271
18-(5-bromo-6-methoxyisoquinolin-1-yl)oxy-N-cyclopropylsulfonyl-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 67387468
(1S,4R,6S,7Z)-N-cyclopropylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 70318937
(1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-18-hydroxy-2,15-dioxo-14-[(5-phenyl-1,3-thiazol-2-yl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 91590748
[(7E)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-(dimethylsulfamoyl)-2,3-dihydroindole-1-carboxylate
CID 66870525
tert-butyl N-[(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-13,13-dimethyl-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70273845
prop-1-en-2-yl N-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-13-methyl-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 89042457
(1S,4R,6S,7Z)-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 143401201
(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
(1R,4R,7Z,15R,17R)-N-cyclopropylsulfonyl-17-hydroxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 173294480
(1R,4R,6S,15R,17S)-N-cyclopropylsulfonyl-17-hydroxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 91273887

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,18R)-N-cyclopropylsulfonyl-18-hydroxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The IUPAC name of (1S,4R,6S,18R)-N-cyclopropylsulfonyl-18-hydroxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 90803588) is (1S,4R,6S,18R)-N-cyclopropylsulfonyl-18-hydroxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.
What is the SMILES notation for (1S,4R,6S,18R)-N-cyclopropylsulfonyl-18-hydroxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The canonical SMILES for (1S,4R,6S,18R)-N-cyclopropylsulfonyl-18-hydroxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is O=C1N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2C=CCCCCCNC(=O)N2C[C@H](O)C[C@@H]12.
What is the InChIKey of (1S,4R,6S,18R)-N-cyclopropylsulfonyl-18-hydroxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The InChIKey is WZSZNLVKONDYCF-DHYLWCPWSA-N. The full InChI is InChI=1S/C20H30N4O6S/c25-14-10-16-17(26)22-20(18(27)23-31(29,30)15-7-8-15)11-13(20)6-4-2-1-3-5-9-21-19(28)24(16)12-14/h4,6,13-16,25H,1-3,5,7-12H2,(H,21,28)(H,22,26)(H,23,27)/t13-,14-,16+,20-/m1/s1.
What are the key properties of (1S,4R,6S,18R)-N-cyclopropylsulfonyl-18-hydroxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
(1S,4R,6S,18R)-N-cyclopropylsulfonyl-18-hydroxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 454.55 g/mol, XLogP of -0.26, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,18R)-N-cyclopropylsulfonyl-18-hydroxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 90803588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).