tert-butyl N-[(3S,7R,9S)-12-(cyclopropylsulfonylcarbamoyl)-7-(7-methoxy-2-phenylquinolin-4-yl)oxy-4,10-dioxo-16-oxa-5,11-diazatricyclo[15.3.1.05,9]henicosa-1(21),17,19-trien-3-yl]carbamate

C43H49N5O10S — CID 16667595

IUPACtert-butyl N-[(3S,7R,9S)-12-(cyclopropylsulfonylcarbamoyl)-7-(7-methoxy-2-phenylquinolin-4-yl)oxy-4,10-dioxo-16-oxa-5,11-diazatricyclo[15.3.1.05,9]henicosa-1(21),17,19-trien-3-yl]carbamate
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)NC(C(=O)NS(=O)(=O)C5CC5)CCCOc5cccc(c5)C[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)cc(-c3ccccc3)nc2c1
InChIInChI=1S/C43H49N5O10S/c1-43(2,3)58-42(52)46-36-21-26-10-8-13-29(20-26)56-19-9-14-33(39(49)47-59(53,54)31-16-17-31)45-40(50)37-23-30(25-48(37)41(36)51)57-38-24-34(27-11-6-5-7-12-27)44-35-22-28(55-4)15-18-32(35)38/h5-8,10-13,15,18,20,22,24,30-31,33,36-37H,9,14,16-17,19,21,23,25H2,1-4H3,(H,45,50)(H,46,52)(H,47,49)/t30-,33?,36+,37+/m1/s1
InChIKeyJGFTYNUGPORTBH-YBKIDQFESA-N
MW827.96 g/mol
LogP4.66
Rot. Bonds8

About tert-butyl N-[(3S,7R,9S)-12-(cyclopropylsulfonylcarbamoyl)-7-(7-methoxy-2-phenylquinolin-4-yl)oxy-4,10-dioxo-16-oxa-5,11-diazatricyclo[15.3.1.05,9]henicosa-1(21),17,19-trien-3-yl]carbamate

tert-butyl N-[(3S,7R,9S)-12-(cyclopropylsulfonylcarbamoyl)-7-(7-methoxy-2-phenylquinolin-4-yl)oxy-4,10-dioxo-16-oxa-5,11-diazatricyclo[15.3.1.05,9]henicosa-1(21),17,19-trien-3-yl]carbamate (PubChem CID 16667595) has the molecular formula C43H49N5O10S and a molecular weight of 827.96 g/mol. Its IUPAC name is tert-butyl N-[(3S,7R,9S)-12-(cyclopropylsulfonylcarbamoyl)-7-(7-methoxy-2-phenylquinolin-4-yl)oxy-4,10-dioxo-16-oxa-5,11-diazatricyclo[15.3.1.05,9]henicosa-1(21),17,19-trien-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,7R,9S)-12-(cyclopropylsulfonylcarbamoyl)-7-(7-methoxy-2-phenylquinolin-4-yl)oxy-4,10-dioxo-16-oxa-5,11-diazatricyclo[15.3.1.05,9]henicosa-1(21),17,19-trien-3-yl]carbamate
PubChem CID16667595
Molecular FormulaC43H49N5O10S
Molecular Weight827.96 g/mol
Exact Mass827.32
IUPAC Nametert-butyl N-[(3S,7R,9S)-12-(cyclopropylsulfonylcarbamoyl)-7-(7-methoxy-2-phenylquinolin-4-yl)oxy-4,10-dioxo-16-oxa-5,11-diazatricyclo[15.3.1.05,9]henicosa-1(21),17,19-trien-3-yl]carbamate
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)NC(C(=O)NS(=O)(=O)C5CC5)CCCOc5cccc(c5)C[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)cc(-c3ccccc3)nc2c1
InChIInChI=1S/C43H49N5O10S/c1-43(2,3)58-42(52)46-36-21-26-10-8-13-29(20-26)56-19-9-14-33(39(49)47-59(53,54)31-16-17-31)45-40(50)37-23-30(25-48(37)41(36)51)57-38-24-34(27-11-6-5-7-12-27)44-35-22-28(55-4)15-18-32(35)38/h5-8,10-13,15,18,20,22,24,30-31,33,36-37H,9,14,16-17,19,21,23,25H2,1-4H3,(H,45,50)(H,46,52)(H,47,49)/t30-,33?,36+,37+/m1/s1
InChIKeyJGFTYNUGPORTBH-YBKIDQFESA-N
XLogP4.66
TPSA191.56 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.96
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[(3S,7R,9S)-12-(cyclopropylsulfonylcarbamoyl)-7-(7-methoxy-2-phenylquinolin-4-yl)oxy-4,10-dioxo-16-oxa-5,11-diazatricyclo[15.3.1.05,9]henicosa-1(21),17,19-trien-3-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

Related Compounds

(3S,7R,9S,12R,15E)-7-(7-methoxy-2-phenylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-20-oxa-5,11-diazatricyclo[19.3.1.05,9]pentacosa-1(25),15,21,23-tetraene-12-carboxylic acid
CID 16667600
(7R,9S)-7-(7-methoxy-2-phenylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-14-oxa-5,11-diazatricyclo[13.3.1.05,9]nonadeca-1(19),15,17-triene-12-carboxylic acid
CID 143382081
tert-butyl N-[(1S,4R,7E,13S,17R)-4-(cyclopropylsulfonylcarbamoyl)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate
CID 59990348
(3S,13R,16S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,14-diazabicyclo[14.3.0]nonadecane-13-carboxamide
CID 46841972
tert-butyl N-[(1S,4R,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 91115126
oxan-4-yl N-[(1S,4R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate
CID 59990416
(1S,4R,6S,9Z,14S,18R)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-9-ene-4-carboxylic acid
CID 101351269
(1S,4R,7Z,13S,17R)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
CID 59990399
(1S,4R,7Z,14S,18R)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11388409
(6Z)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-7-methyl-5-methylidene-3-(4-methylpentanoylamino)-2,14-dioxo-8-oxa-1,13-diazabicyclo[13.3.0]octadec-6-ene-12-carboxylic acid
CID 69404020
methyl (1S,4R,6S,14S)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,11,15-trioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 91149343
ethyl (1S,4R,6S,11S)-15-(7-methoxy-2-phenylquinolin-4-yl)oxy-11-[(2-methylpropan-2-yl)oxycarbonylamino]-2,12-dioxo-3,13-diazatricyclo[11.3.0.04,6]hexadec-7-ene-4-carboxylate
CID 67221114

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,7R,9S)-12-(cyclopropylsulfonylcarbamoyl)-7-(7-methoxy-2-phenylquinolin-4-yl)oxy-4,10-dioxo-16-oxa-5,11-diazatricyclo[15.3.1.05,9]henicosa-1(21),17,19-trien-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,7R,9S)-12-(cyclopropylsulfonylcarbamoyl)-7-(7-methoxy-2-phenylquinolin-4-yl)oxy-4,10-dioxo-16-oxa-5,11-diazatricyclo[15.3.1.05,9]henicosa-1(21),17,19-trien-3-yl]carbamate (CID 16667595) is tert-butyl N-[(3S,7R,9S)-12-(cyclopropylsulfonylcarbamoyl)-7-(7-methoxy-2-phenylquinolin-4-yl)oxy-4,10-dioxo-16-oxa-5,11-diazatricyclo[15.3.1.05,9]henicosa-1(21),17,19-trien-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,7R,9S)-12-(cyclopropylsulfonylcarbamoyl)-7-(7-methoxy-2-phenylquinolin-4-yl)oxy-4,10-dioxo-16-oxa-5,11-diazatricyclo[15.3.1.05,9]henicosa-1(21),17,19-trien-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,7R,9S)-12-(cyclopropylsulfonylcarbamoyl)-7-(7-methoxy-2-phenylquinolin-4-yl)oxy-4,10-dioxo-16-oxa-5,11-diazatricyclo[15.3.1.05,9]henicosa-1(21),17,19-trien-3-yl]carbamate is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)NC(C(=O)NS(=O)(=O)C5CC5)CCCOc5cccc(c5)C[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)cc(-c3ccccc3)nc2c1.
What is the InChIKey of tert-butyl N-[(3S,7R,9S)-12-(cyclopropylsulfonylcarbamoyl)-7-(7-methoxy-2-phenylquinolin-4-yl)oxy-4,10-dioxo-16-oxa-5,11-diazatricyclo[15.3.1.05,9]henicosa-1(21),17,19-trien-3-yl]carbamate?
The InChIKey is JGFTYNUGPORTBH-YBKIDQFESA-N. The full InChI is InChI=1S/C43H49N5O10S/c1-43(2,3)58-42(52)46-36-21-26-10-8-13-29(20-26)56-19-9-14-33(39(49)47-59(53,54)31-16-17-31)45-40(50)37-23-30(25-48(37)41(36)51)57-38-24-34(27-11-6-5-7-12-27)44-35-22-28(55-4)15-18-32(35)38/h5-8,10-13,15,18,20,22,24,30-31,33,36-37H,9,14,16-17,19,21,23,25H2,1-4H3,(H,45,50)(H,46,52)(H,47,49)/t30-,33?,36+,37+/m1/s1.
What are the key properties of tert-butyl N-[(3S,7R,9S)-12-(cyclopropylsulfonylcarbamoyl)-7-(7-methoxy-2-phenylquinolin-4-yl)oxy-4,10-dioxo-16-oxa-5,11-diazatricyclo[15.3.1.05,9]henicosa-1(21),17,19-trien-3-yl]carbamate?
tert-butyl N-[(3S,7R,9S)-12-(cyclopropylsulfonylcarbamoyl)-7-(7-methoxy-2-phenylquinolin-4-yl)oxy-4,10-dioxo-16-oxa-5,11-diazatricyclo[15.3.1.05,9]henicosa-1(21),17,19-trien-3-yl]carbamate has a molecular weight of 827.96 g/mol, XLogP of 4.66, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,7R,9S)-12-(cyclopropylsulfonylcarbamoyl)-7-(7-methoxy-2-phenylquinolin-4-yl)oxy-4,10-dioxo-16-oxa-5,11-diazatricyclo[15.3.1.05,9]henicosa-1(21),17,19-trien-3-yl]carbamate is sourced from PubChem (CID 16667595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).