tert-butyl N-[(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate

C41H49N5O9S — CID 11787632

IUPACtert-butyl N-[(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(NC(=O)OC(C)(C)C)C(=O)[C@@H]4C3)cc(-c3ccccc3)nc2c1
InChIInChI=1S/C41H49N5O9S/c1-40(2,3)55-39(50)44-46-19-11-6-5-10-14-26-24-41(26,38(49)45-56(51,52)29-16-17-29)43-36(47)31-20-28(21-32(31)37(46)48)54-35-23-33(25-12-8-7-9-13-25)42-34-22-27(53-4)15-18-30(34)35/h7-10,12-15,18,22-23,26,28-29,31-32H,5-6,11,16-17,19-21,24H2,1-4H3,(H,43,47)(H,44,50)(H,45,49)/b14-10-/t26-,28-,31-,32-,41-/m1/s1
InChIKeyYUGQTUXWJYXLLJ-KMCVGVHFSA-N
MW787.94 g/mol
LogP5.18
Rot. Bonds8

About tert-butyl N-[(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate

tert-butyl N-[(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate (PubChem CID 11787632) has the molecular formula C41H49N5O9S and a molecular weight of 787.94 g/mol. Its IUPAC name is tert-butyl N-[(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate
PubChem CID11787632
Molecular FormulaC41H49N5O9S
Molecular Weight787.94 g/mol
Exact Mass787.33
IUPAC Nametert-butyl N-[(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(NC(=O)OC(C)(C)C)C(=O)[C@@H]4C3)cc(-c3ccccc3)nc2c1
InChIInChI=1S/C41H49N5O9S/c1-40(2,3)55-39(50)44-46-19-11-6-5-10-14-26-24-41(26,38(49)45-56(51,52)29-16-17-29)43-36(47)31-20-28(21-32(31)37(46)48)54-35-23-33(25-12-8-7-9-13-25)42-34-22-27(53-4)15-18-30(34)35/h7-10,12-15,18,22-23,26,28-29,31-32H,5-6,11,16-17,19-21,24H2,1-4H3,(H,43,47)(H,44,50)(H,45,49)/b14-10-/t26-,28-,31-,32-,41-/m1/s1
InChIKeyYUGQTUXWJYXLLJ-KMCVGVHFSA-N
XLogP5.18
TPSA182.33 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.94
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate (CID 11787632) is tert-butyl N-[(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(NC(=O)OC(C)(C)C)C(=O)[C@@H]4C3)cc(-c3ccccc3)nc2c1.
What is the InChIKey of tert-butyl N-[(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate?
The InChIKey is YUGQTUXWJYXLLJ-KMCVGVHFSA-N. The full InChI is InChI=1S/C41H49N5O9S/c1-40(2,3)55-39(50)44-46-19-11-6-5-10-14-26-24-41(26,38(49)45-56(51,52)29-16-17-29)43-36(47)31-20-28(21-32(31)37(46)48)54-35-23-33(25-12-8-7-9-13-25)42-34-22-27(53-4)15-18-30(34)35/h7-10,12-15,18,22-23,26,28-29,31-32H,5-6,11,16-17,19-21,24H2,1-4H3,(H,43,47)(H,44,50)(H,45,49)/b14-10-/t26-,28-,31-,32-,41-/m1/s1.
What are the key properties of tert-butyl N-[(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate?
tert-butyl N-[(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate has a molecular weight of 787.94 g/mol, XLogP of 5.18, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate is sourced from PubChem (CID 11787632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).