(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

About (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

(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 (PubChem CID 90757456) has the molecular formula C27H37N5O8S and a molecular weight of 591.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name	(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
PubChem CID	90757456
Molecular Formula	C27H37N5O8S
Molecular Weight	591.69 g/mol
Exact Mass	591.24
IUPAC Name	(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
SMILES	COc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4C=CCCCCN(C)C(=O)[C@@H]3C2)nc(OC)n1
InChI	InChI=1S/C27H37N5O8S/c1-32-11-7-5-4-6-8-16-15-27(16,25(35)31-41(36,37)18-9-10-18)30-23(33)19-12-17(13-20(19)24(32)34)40-22-14-21(38-2)28-26(29-22)39-3/h6,8,14,16-20H,4-5,7,9-13,15H2,1-3H3,(H,30,33)(H,31,35)/t16-,17-,19-,20-,27-/m1/s1
InChIKey	CTSOOOBUHQMDCT-YUBBVSOZSA-N
XLogP	0.95
TPSA	166.12 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	7
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.69
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4C=CCCCCN(C)C(=O)[C@@H]3C2)nc(OC)n1.

What is the InChIKey of (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?

The InChIKey is CTSOOOBUHQMDCT-YUBBVSOZSA-N. The full InChI is InChI=1S/C27H37N5O8S/c1-32-11-7-5-4-6-8-16-15-27(16,25(35)31-41(36,37)18-9-10-18)30-23(33)19-12-17(13-20(19)24(32)34)40-22-14-21(38-2)28-26(29-22)39-3/h6,8,14,16-20H,4-5,7,9-13,15H2,1-3H3,(H,30,33)(H,31,35)/t16-,17-,19-,20-,27-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 591.69 g/mol, XLogP of 0.95, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 90757456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).