[(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-[2-(5-ethyl-1,3-thiazol-2-yl)-5-methylphenyl]carbamate

C34H43N5O7S2 — CID 70921452

IUPAC[(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-[2-(5-ethyl-1,3-thiazol-2-yl)-5-methylphenyl]carbamate
SMILESCCc1cnc(-c2ccc(C)cc2NC(=O)O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCN(C)C(=O)[C@@H]3C2)s1
InChIInChI=1S/C34H43N5O7S2/c1-4-23-19-35-30(47-23)25-13-10-20(2)15-28(25)36-33(43)46-22-16-26-27(17-22)31(41)39(3)14-8-6-5-7-9-21-18-34(21,37-29(26)40)32(42)38-48(44,45)24-11-12-24/h7,9-10,13,15,19,21-22,24,26-27H,4-6,8,11-12,14,16-18H2,1-3H3,(H,36,43)(H,37,40)(H,38,42)/b9-7-/t21-,22-,26-,27-,34-/m1/s1
InChIKeyILIOGFZNQXRWIF-RWIOUYFBSA-N
MW697.88 g/mol
LogP4.31
Rot. Bonds7

About [(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-[2-(5-ethyl-1,3-thiazol-2-yl)-5-methylphenyl]carbamate

[(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-[2-(5-ethyl-1,3-thiazol-2-yl)-5-methylphenyl]carbamate (PubChem CID 70921452) has the molecular formula C34H43N5O7S2 and a molecular weight of 697.88 g/mol. Its IUPAC name is [(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-[2-(5-ethyl-1,3-thiazol-2-yl)-5-methylphenyl]carbamate.

Molecular Properties

Compound Name[(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-[2-(5-ethyl-1,3-thiazol-2-yl)-5-methylphenyl]carbamate
PubChem CID70921452
Molecular FormulaC34H43N5O7S2
Molecular Weight697.88 g/mol
Exact Mass697.26
IUPAC Name[(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-[2-(5-ethyl-1,3-thiazol-2-yl)-5-methylphenyl]carbamate
SMILESCCc1cnc(-c2ccc(C)cc2NC(=O)O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCN(C)C(=O)[C@@H]3C2)s1
InChIInChI=1S/C34H43N5O7S2/c1-4-23-19-35-30(47-23)25-13-10-20(2)15-28(25)36-33(43)46-22-16-26-27(17-22)31(41)39(3)14-8-6-5-7-9-21-18-34(21,37-29(26)40)32(42)38-48(44,45)24-11-12-24/h7,9-10,13,15,19,21-22,24,26-27H,4-6,8,11-12,14,16-18H2,1-3H3,(H,36,43)(H,37,40)(H,38,42)/b9-7-/t21-,22-,26-,27-,34-/m1/s1
InChIKeyILIOGFZNQXRWIF-RWIOUYFBSA-N
XLogP4.31
TPSA163.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500697.88
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(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-[2-(5-ethyl-1,3-thiazol-2-yl)-5-methylphenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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-[2-(5-ethyl-1,3-thiazol-2-yl)-5-methylphenyl]carbamate?
The IUPAC name of [(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-[2-(5-ethyl-1,3-thiazol-2-yl)-5-methylphenyl]carbamate (CID 70921452) is [(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-[2-(5-ethyl-1,3-thiazol-2-yl)-5-methylphenyl]carbamate.
What is the SMILES notation for [(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-[2-(5-ethyl-1,3-thiazol-2-yl)-5-methylphenyl]carbamate?
The canonical SMILES for [(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-[2-(5-ethyl-1,3-thiazol-2-yl)-5-methylphenyl]carbamate is CCc1cnc(-c2ccc(C)cc2NC(=O)O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCN(C)C(=O)[C@@H]3C2)s1.
What is the InChIKey of [(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-[2-(5-ethyl-1,3-thiazol-2-yl)-5-methylphenyl]carbamate?
The InChIKey is ILIOGFZNQXRWIF-RWIOUYFBSA-N. The full InChI is InChI=1S/C34H43N5O7S2/c1-4-23-19-35-30(47-23)25-13-10-20(2)15-28(25)36-33(43)46-22-16-26-27(17-22)31(41)39(3)14-8-6-5-7-9-21-18-34(21,37-29(26)40)32(42)38-48(44,45)24-11-12-24/h7,9-10,13,15,19,21-22,24,26-27H,4-6,8,11-12,14,16-18H2,1-3H3,(H,36,43)(H,37,40)(H,38,42)/b9-7-/t21-,22-,26-,27-,34-/m1/s1.
What are the key properties of [(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-[2-(5-ethyl-1,3-thiazol-2-yl)-5-methylphenyl]carbamate?
[(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-[2-(5-ethyl-1,3-thiazol-2-yl)-5-methylphenyl]carbamate has a molecular weight of 697.88 g/mol, XLogP of 4.31, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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-[2-(5-ethyl-1,3-thiazol-2-yl)-5-methylphenyl]carbamate is sourced from PubChem (CID 70921452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).