(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

C21H31N3O6S — CID 91273887

IUPAC(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
SMILESCN1CCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@H](O)C[C@H]2C1=O
InChIInChI=1S/C21H31N3O6S/c1-24-9-5-3-2-4-6-13-12-21(13,20(28)23-31(29,30)15-7-8-15)22-18(26)16-10-14(25)11-17(16)19(24)27/h4,6,13-17,25H,2-3,5,7-12H2,1H3,(H,22,26)(H,23,28)/t13-,14+,16-,17-,21-/m1/s1
InChIKeyMPRHHTCNSOOIIJ-BEJVLZFQSA-N
MW453.56 g/mol
LogP0.06
Rot. Bonds3

About (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

(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 (PubChem CID 91273887) has the molecular formula C21H31N3O6S and a molecular weight of 453.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91273887
Molecular FormulaC21H31N3O6S
Molecular Weight453.56 g/mol
Exact Mass453.19
IUPAC Name(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
SMILESCN1CCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@H](O)C[C@H]2C1=O
InChIInChI=1S/C21H31N3O6S/c1-24-9-5-3-2-4-6-13-12-21(13,20(28)23-31(29,30)15-7-8-15)22-18(26)16-10-14(25)11-17(16)19(24)27/h4,6,13-17,25H,2-3,5,7-12H2,1H3,(H,22,26)(H,23,28)/t13-,14+,16-,17-,21-/m1/s1
InChIKeyMPRHHTCNSOOIIJ-BEJVLZFQSA-N
XLogP0.06
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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,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,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] 1,3-dihydroisoindole-2-carboxylate
CID 15987286
(1R,4R,6S,15R,17R)-N-cyclopropylsulfonyl-17-(2,6-dimethoxypyrimidin-4-yl)oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 90757456
[(1S,4R,6R,7Z,15S,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(2-fluoro-5-methylphenyl)carbamate
CID 24997168
[(1R,4R,6S,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(3-methylphenyl)carbamate
CID 91239437
[(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(3-methylphenyl)carbamate
CID 70921483
[4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(2-phenylphenyl)carbamate
CID 73215436
[(7E)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(2-cyanophenyl)carbamate
CID 68704385
(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
[(7E)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] 2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 66870601
[(1R,4R,6S,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(2-cyano-5-methylphenyl)carbamate
CID 91442032

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@H](O)C[C@H]2C1=O.
What is the InChIKey of (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?
The InChIKey is MPRHHTCNSOOIIJ-BEJVLZFQSA-N. The full InChI is InChI=1S/C21H31N3O6S/c1-24-9-5-3-2-4-6-13-12-21(13,20(28)23-31(29,30)15-7-8-15)22-18(26)16-10-14(25)11-17(16)19(24)27/h4,6,13-17,25H,2-3,5,7-12H2,1H3,(H,22,26)(H,23,28)/t13-,14+,16-,17-,21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 453.56 g/mol, XLogP of 0.06, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91273887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).