tert-butyl N-[(1R,4S,7S,13E,15S)-1-(benzenesulfonylcarbamoyl)-4-[4-(7-methoxy-2-phenylquinolin-4-yl)oxyphenyl]-3,6-dioxo-2,5-diazabicyclo[13.1.0]hexadec-13-en-7-yl]carbamate

C48H51N5O9S — CID 16727745

IUPACtert-butyl N-[(1R,4S,7S,13E,15S)-1-(benzenesulfonylcarbamoyl)-4-[4-(7-methoxy-2-phenylquinolin-4-yl)oxyphenyl]-3,6-dioxo-2,5-diazabicyclo[13.1.0]hexadec-13-en-7-yl]carbamate
SMILESCOc1ccc2c(Oc3ccc([C@@H]4NC(=O)[C@@H](NC(=O)OC(C)(C)C)CCCCC/C=C/[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)c5ccccc5)NC4=O)cc3)cc(-c3ccccc3)nc2c1
InChIInChI=1S/C48H51N5O9S/c1-47(2,3)62-46(57)50-38-21-15-7-5-6-12-18-33-30-48(33,45(56)53-63(58,59)36-19-13-9-14-20-36)52-44(55)42(51-43(38)54)32-22-24-34(25-23-32)61-41-29-39(31-16-10-8-11-17-31)49-40-28-35(60-4)26-27-37(40)41/h8-14,16-20,22-29,33,38,42H,5-7,15,21,30H2,1-4H3,(H,50,57)(H,51,54)(H,52,55)(H,53,56)/b18-12+/t33-,38+,42+,48-/m1/s1
InChIKeyZAGMFDMZJYGQTC-MTCDOTDCSA-N
MW874.03 g/mol
LogP7.65
Rot. Bonds9

About tert-butyl N-[(1R,4S,7S,13E,15S)-1-(benzenesulfonylcarbamoyl)-4-[4-(7-methoxy-2-phenylquinolin-4-yl)oxyphenyl]-3,6-dioxo-2,5-diazabicyclo[13.1.0]hexadec-13-en-7-yl]carbamate

tert-butyl N-[(1R,4S,7S,13E,15S)-1-(benzenesulfonylcarbamoyl)-4-[4-(7-methoxy-2-phenylquinolin-4-yl)oxyphenyl]-3,6-dioxo-2,5-diazabicyclo[13.1.0]hexadec-13-en-7-yl]carbamate (PubChem CID 16727745) has the molecular formula C48H51N5O9S and a molecular weight of 874.03 g/mol. Its IUPAC name is tert-butyl N-[(1R,4S,7S,13E,15S)-1-(benzenesulfonylcarbamoyl)-4-[4-(7-methoxy-2-phenylquinolin-4-yl)oxyphenyl]-3,6-dioxo-2,5-diazabicyclo[13.1.0]hexadec-13-en-7-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,4S,7S,13E,15S)-1-(benzenesulfonylcarbamoyl)-4-[4-(7-methoxy-2-phenylquinolin-4-yl)oxyphenyl]-3,6-dioxo-2,5-diazabicyclo[13.1.0]hexadec-13-en-7-yl]carbamate
PubChem CID16727745
Molecular FormulaC48H51N5O9S
Molecular Weight874.03 g/mol
Exact Mass873.34
IUPAC Nametert-butyl N-[(1R,4S,7S,13E,15S)-1-(benzenesulfonylcarbamoyl)-4-[4-(7-methoxy-2-phenylquinolin-4-yl)oxyphenyl]-3,6-dioxo-2,5-diazabicyclo[13.1.0]hexadec-13-en-7-yl]carbamate
SMILESCOc1ccc2c(Oc3ccc([C@@H]4NC(=O)[C@@H](NC(=O)OC(C)(C)C)CCCCC/C=C/[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)c5ccccc5)NC4=O)cc3)cc(-c3ccccc3)nc2c1
InChIInChI=1S/C48H51N5O9S/c1-47(2,3)62-46(57)50-38-21-15-7-5-6-12-18-33-30-48(33,45(56)53-63(58,59)36-19-13-9-14-20-36)52-44(55)42(51-43(38)54)32-22-24-34(25-23-32)61-41-29-39(31-16-10-8-11-17-31)49-40-28-35(60-4)26-27-37(40)41/h8-14,16-20,22-29,33,38,42H,5-7,15,21,30H2,1-4H3,(H,50,57)(H,51,54)(H,52,55)(H,53,56)/b18-12+/t33-,38+,42+,48-/m1/s1
InChIKeyZAGMFDMZJYGQTC-MTCDOTDCSA-N
XLogP7.65
TPSA191.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.03
LogP ≤ 57.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1R,4S,7S,13E,15S)-1-(benzenesulfonylcarbamoyl)-4-[4-(7-methoxy-2-phenylquinolin-4-yl)oxyphenyl]-3,6-dioxo-2,5-diazabicyclo[13.1.0]hexadec-13-en-7-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,4S,7S,13E,15S)-1-(benzenesulfonylcarbamoyl)-4-[4-(7-methoxy-2-phenylquinolin-4-yl)oxyphenyl]-3,6-dioxo-2,5-diazabicyclo[13.1.0]hexadec-13-en-7-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,4S,7S,13E,15S)-1-(benzenesulfonylcarbamoyl)-4-[4-(7-methoxy-2-phenylquinolin-4-yl)oxyphenyl]-3,6-dioxo-2,5-diazabicyclo[13.1.0]hexadec-13-en-7-yl]carbamate (CID 16727745) is tert-butyl N-[(1R,4S,7S,13E,15S)-1-(benzenesulfonylcarbamoyl)-4-[4-(7-methoxy-2-phenylquinolin-4-yl)oxyphenyl]-3,6-dioxo-2,5-diazabicyclo[13.1.0]hexadec-13-en-7-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,4S,7S,13E,15S)-1-(benzenesulfonylcarbamoyl)-4-[4-(7-methoxy-2-phenylquinolin-4-yl)oxyphenyl]-3,6-dioxo-2,5-diazabicyclo[13.1.0]hexadec-13-en-7-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,4S,7S,13E,15S)-1-(benzenesulfonylcarbamoyl)-4-[4-(7-methoxy-2-phenylquinolin-4-yl)oxyphenyl]-3,6-dioxo-2,5-diazabicyclo[13.1.0]hexadec-13-en-7-yl]carbamate is COc1ccc2c(Oc3ccc([C@@H]4NC(=O)[C@@H](NC(=O)OC(C)(C)C)CCCCC/C=C/[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)c5ccccc5)NC4=O)cc3)cc(-c3ccccc3)nc2c1.
What is the InChIKey of tert-butyl N-[(1R,4S,7S,13E,15S)-1-(benzenesulfonylcarbamoyl)-4-[4-(7-methoxy-2-phenylquinolin-4-yl)oxyphenyl]-3,6-dioxo-2,5-diazabicyclo[13.1.0]hexadec-13-en-7-yl]carbamate?
The InChIKey is ZAGMFDMZJYGQTC-MTCDOTDCSA-N. The full InChI is InChI=1S/C48H51N5O9S/c1-47(2,3)62-46(57)50-38-21-15-7-5-6-12-18-33-30-48(33,45(56)53-63(58,59)36-19-13-9-14-20-36)52-44(55)42(51-43(38)54)32-22-24-34(25-23-32)61-41-29-39(31-16-10-8-11-17-31)49-40-28-35(60-4)26-27-37(40)41/h8-14,16-20,22-29,33,38,42H,5-7,15,21,30H2,1-4H3,(H,50,57)(H,51,54)(H,52,55)(H,53,56)/b18-12+/t33-,38+,42+,48-/m1/s1.
What are the key properties of tert-butyl N-[(1R,4S,7S,13E,15S)-1-(benzenesulfonylcarbamoyl)-4-[4-(7-methoxy-2-phenylquinolin-4-yl)oxyphenyl]-3,6-dioxo-2,5-diazabicyclo[13.1.0]hexadec-13-en-7-yl]carbamate?
tert-butyl N-[(1R,4S,7S,13E,15S)-1-(benzenesulfonylcarbamoyl)-4-[4-(7-methoxy-2-phenylquinolin-4-yl)oxyphenyl]-3,6-dioxo-2,5-diazabicyclo[13.1.0]hexadec-13-en-7-yl]carbamate has a molecular weight of 874.03 g/mol, XLogP of 7.65, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,4S,7S,13E,15S)-1-(benzenesulfonylcarbamoyl)-4-[4-(7-methoxy-2-phenylquinolin-4-yl)oxyphenyl]-3,6-dioxo-2,5-diazabicyclo[13.1.0]hexadec-13-en-7-yl]carbamate is sourced from PubChem (CID 16727745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).