2-[(1R,4S,12Z,14S)-7-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-en-4-yl]ethyl acetate

C22H34N4O7S — CID 71028411

IUPAC2-[(1R,4S,12Z,14S)-7-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-en-4-yl]ethyl acetate
SMILESCC(=O)OCC[C@@H]1NC(=O)N(C)CCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC1=O
InChIInChI=1S/C22H34N4O7S/c1-15(27)33-13-9-17-18(28)24-22(19(29)25-34(31,32)21(2)10-11-21)14-16(22)8-6-4-5-7-12-26(3)20(30)23-17/h6,8,16-17H,4-5,7,9-14H2,1-3H3,(H,23,30)(H,24,28)(H,25,29)/b8-6-/t16-,17+,22-/m1/s1
InChIKeyGSHFZKAQOQRDCK-LTLOVZDMSA-N
MW498.60 g/mol
LogP0.56
Rot. Bonds6

About 2-[(1R,4S,12Z,14S)-7-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-en-4-yl]ethyl acetate

2-[(1R,4S,12Z,14S)-7-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-en-4-yl]ethyl acetate (PubChem CID 71028411) has the molecular formula C22H34N4O7S and a molecular weight of 498.60 g/mol. Its IUPAC name is 2-[(1R,4S,12Z,14S)-7-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-en-4-yl]ethyl acetate.

Molecular Properties

Compound Name2-[(1R,4S,12Z,14S)-7-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-en-4-yl]ethyl acetate
PubChem CID71028411
Molecular FormulaC22H34N4O7S
Molecular Weight498.60 g/mol
Exact Mass498.21
IUPAC Name2-[(1R,4S,12Z,14S)-7-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-en-4-yl]ethyl acetate
SMILESCC(=O)OCC[C@@H]1NC(=O)N(C)CCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC1=O
InChIInChI=1S/C22H34N4O7S/c1-15(27)33-13-9-17-18(28)24-22(19(29)25-34(31,32)21(2)10-11-21)14-16(22)8-6-4-5-7-12-26(3)20(30)23-17/h6,8,16-17H,4-5,7,9-14H2,1-3H3,(H,23,30)(H,24,28)(H,25,29)/b8-6-/t16-,17+,22-/m1/s1
InChIKeyGSHFZKAQOQRDCK-LTLOVZDMSA-N
XLogP0.56
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1R,4R,7Z,15R,17R)-17-hydroxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 173294583
(1R,12Z)-4-[2-[7-methoxy-8-methyl-2-(1-propylpyrazol-3-yl)quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide
CID 25206592
(1R,4S,14S)-4-[2-[8-fluoro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide
CID 68956606
(1R,12Z)-4-[2-[7-methoxy-8-methyl-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide
CID 25207086
(4S,14S)-4-[2-[8-chloro-7-methoxy-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide
CID 91043911
(1R,4S,12Z,14S)-4-(2-hydroxyethyl)-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid
CID 68954718
(1R,12Z)-4-[2-[7-methoxy-8-methyl-2-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide
CID 25206763
ethyl (1R,4S,12Z,14S)-4-(hydroxymethyl)-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylate
CID 71028389
(1R,4S,12Z,14S)-N-cyclopropylsulfonyl-4-[2-(7-methoxy-2-phenylquinolin-4-yl)oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide
CID 162197790
lithium;ethyl (1R,4S,12Z,14S)-4-[2-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylate;7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;(1R,4S,12Z,14S)-4-[2-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid;(1R,4S,12Z,14S)-4-[2-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide;hydroxide
CID 160590628
(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
17-(6-tert-butyl-2-methoxypyrimidin-4-yl)oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 75277252

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4S,12Z,14S)-7-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-en-4-yl]ethyl acetate?
The IUPAC name of 2-[(1R,4S,12Z,14S)-7-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-en-4-yl]ethyl acetate (CID 71028411) is 2-[(1R,4S,12Z,14S)-7-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-en-4-yl]ethyl acetate.
What is the SMILES notation for 2-[(1R,4S,12Z,14S)-7-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-en-4-yl]ethyl acetate?
The canonical SMILES for 2-[(1R,4S,12Z,14S)-7-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-en-4-yl]ethyl acetate is CC(=O)OCC[C@@H]1NC(=O)N(C)CCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC1=O.
What is the InChIKey of 2-[(1R,4S,12Z,14S)-7-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-en-4-yl]ethyl acetate?
The InChIKey is GSHFZKAQOQRDCK-LTLOVZDMSA-N. The full InChI is InChI=1S/C22H34N4O7S/c1-15(27)33-13-9-17-18(28)24-22(19(29)25-34(31,32)21(2)10-11-21)14-16(22)8-6-4-5-7-12-26(3)20(30)23-17/h6,8,16-17H,4-5,7,9-14H2,1-3H3,(H,23,30)(H,24,28)(H,25,29)/b8-6-/t16-,17+,22-/m1/s1.
What are the key properties of 2-[(1R,4S,12Z,14S)-7-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-en-4-yl]ethyl acetate?
2-[(1R,4S,12Z,14S)-7-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-en-4-yl]ethyl acetate has a molecular weight of 498.60 g/mol, XLogP of 0.56, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4S,12Z,14S)-7-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-en-4-yl]ethyl acetate is sourced from PubChem (CID 71028411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).