tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C45H53N5O10S — CID 123513375

IUPACtert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESCOc1ccc2oc3c(O[C@@H]4C[C@H]5C(=O)N[C@]6(C(=O)NS(=O)(=O)C7CC7)C[C@H]6C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N5C4)cc(-c4ccc(C)cc4)nc3c2c1
InChIInChI=1S/C45H53N5O10S/c1-26-13-15-27(16-14-26)34-23-37(39-38(46-34)32-21-29(57-5)17-20-36(32)59-39)58-30-22-35-40(51)48-45(42(53)49-61(55,56)31-18-19-31)24-28(45)11-9-7-6-8-10-12-33(41(52)50(35)25-30)47-43(54)60-44(2,3)4/h9,11,13-17,20-21,23,28,30-31,33,35H,6-8,10,12,18-19,22,24-25H2,1-5H3,(H,47,54)(H,48,51)(H,49,53)/t28-,30-,33+,35+,45-/m1/s1
InChIKeyNQMZKWTXBCPHJH-WHRCYIPWSA-N
MW856.01 g/mol
LogP6.21
Rot. Bonds8

About tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 123513375) has the molecular formula C45H53N5O10S and a molecular weight of 856.01 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
PubChem CID123513375
Molecular FormulaC45H53N5O10S
Molecular Weight856.01 g/mol
Exact Mass855.35
IUPAC Nametert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESCOc1ccc2oc3c(O[C@@H]4C[C@H]5C(=O)N[C@]6(C(=O)NS(=O)(=O)C7CC7)C[C@H]6C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N5C4)cc(-c4ccc(C)cc4)nc3c2c1
InChIInChI=1S/C45H53N5O10S/c1-26-13-15-27(16-14-26)34-23-37(39-38(46-34)32-21-29(57-5)17-20-36(32)59-39)58-30-22-35-40(51)48-45(42(53)49-61(55,56)31-18-19-31)24-28(45)11-9-7-6-8-10-12-33(41(52)50(35)25-30)47-43(54)60-44(2,3)4/h9,11,13-17,20-21,23,28,30-31,33,35H,6-8,10,12,18-19,22,24-25H2,1-5H3,(H,47,54)(H,48,51)(H,49,53)/t28-,30-,33+,35+,45-/m1/s1
InChIKeyNQMZKWTXBCPHJH-WHRCYIPWSA-N
XLogP6.21
TPSA195.47 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.01
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(3-methoxyphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58192127
(1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-18-[[2-(4-methoxyphenyl)-8-methyl-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 123675486
tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 123247077
tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58192248
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[(3-chloro-8-methoxy-[1]benzofuro[3,2-c]isoquinolin-5-yl)oxy]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 71494844
cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58192250
tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(8-fluoro-2-thiophen-2-yl-[1]benzofuro[3,2-b]pyridin-4-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 123166343
tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(3-methylthiophen-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 123733692
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
tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-fluoro-2-(4-methylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58192242
cyclopentyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 123933626
tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-8-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 91293643

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 123513375) is tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is COc1ccc2oc3c(O[C@@H]4C[C@H]5C(=O)N[C@]6(C(=O)NS(=O)(=O)C7CC7)C[C@H]6C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N5C4)cc(-c4ccc(C)cc4)nc3c2c1.
What is the InChIKey of tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The InChIKey is NQMZKWTXBCPHJH-WHRCYIPWSA-N. The full InChI is InChI=1S/C45H53N5O10S/c1-26-13-15-27(16-14-26)34-23-37(39-38(46-34)32-21-29(57-5)17-20-36(32)59-39)58-30-22-35-40(51)48-45(42(53)49-61(55,56)31-18-19-31)24-28(45)11-9-7-6-8-10-12-33(41(52)50(35)25-30)47-43(54)60-44(2,3)4/h9,11,13-17,20-21,23,28,30-31,33,35H,6-8,10,12,18-19,22,24-25H2,1-5H3,(H,47,54)(H,48,51)(H,49,53)/t28-,30-,33+,35+,45-/m1/s1.
What are the key properties of tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 856.01 g/mol, XLogP of 6.21, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 123513375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).