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

C43H53N5O10S — CID 59990416

IUPACoxan-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
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)CC5CCCCCCC[C@H](NC(=O)OC5CCOCC5)C(=O)N4C3)cc(-c3ccccc3)nc2c1
InChIInChI=1S/C43H53N5O10S/c1-55-30-14-17-33-36(22-30)44-35(27-10-6-5-7-11-27)24-38(33)57-31-23-37-39(49)46-43(41(51)47-59(53,54)32-15-16-32)25-28(43)12-8-3-2-4-9-13-34(40(50)48(37)26-31)45-42(52)58-29-18-20-56-21-19-29/h5-7,10-11,14,17,22,24,28-29,31-32,34,37H,2-4,8-9,12-13,15-16,18-21,23,25-26H2,1H3,(H,45,52)(H,46,49)(H,47,51)/t28?,31-,34+,37+,43-/m1/s1
InChIKeyHRKPVRWHHHXQQP-LHJLDZQDSA-N
MW831.99 g/mol
LogP4.76
Rot. Bonds9

About 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

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 (PubChem CID 59990416) has the molecular formula C43H53N5O10S and a molecular weight of 831.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameoxan-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
PubChem CID59990416
Molecular FormulaC43H53N5O10S
Molecular Weight831.99 g/mol
Exact Mass831.35
IUPAC Nameoxan-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
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)CC5CCCCCCC[C@H](NC(=O)OC5CCOCC5)C(=O)N4C3)cc(-c3ccccc3)nc2c1
InChIInChI=1S/C43H53N5O10S/c1-55-30-14-17-33-36(22-30)44-35(27-10-6-5-7-11-27)24-38(33)57-31-23-37-39(49)46-43(41(51)47-59(53,54)32-15-16-32)25-28(43)12-8-3-2-4-9-13-34(40(50)48(37)26-31)45-42(52)58-29-18-20-56-21-19-29/h5-7,10-11,14,17,22,24,28-29,31-32,34,37H,2-4,8-9,12-13,15-16,18-21,23,25-26H2,1H3,(H,45,52)(H,46,49)(H,47,51)/t28?,31-,34+,37+,43-/m1/s1
InChIKeyHRKPVRWHHHXQQP-LHJLDZQDSA-N
XLogP4.76
TPSA191.56 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.99
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

(1S,4R,13S,17R)-13-amino-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadecane-4-carboxamide;cyclopentyl carbonochloridate;cyclopentyl N-[(1S,4R,13S,17R)-4-(cyclopropylsulfonylcarbamoyl)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadecan-13-yl]carbamate;dihydrochloride
CID 159649462
CID 59990358
CID 59990358
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
(1S,4R,14S,18R)-14-amino-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 91252097
tert-butyl N-[(1S,4R,6R,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate
CID 71217819
(7Z)-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-14-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 67405397
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
(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,6R,7Z,14R,18R)-14-[2-(cyclopentylamino)-2-oxoethyl]-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 59367454
(1S,4R,6S,14R,18R)-N-cyclopropylsulfonyl-14-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 91118801
CID 158841860
CID 158841860
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)CC5CCCCCCC[C@H](NC(=O)OC5CCOCC5)C(=O)N4C3)cc(-c3ccccc3)nc2c1.
What is the InChIKey of 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?
The InChIKey is HRKPVRWHHHXQQP-LHJLDZQDSA-N. The full InChI is InChI=1S/C43H53N5O10S/c1-55-30-14-17-33-36(22-30)44-35(27-10-6-5-7-11-27)24-38(33)57-31-23-37-39(49)46-43(41(51)47-59(53,54)32-15-16-32)25-28(43)12-8-3-2-4-9-13-34(40(50)48(37)26-31)45-42(52)58-29-18-20-56-21-19-29/h5-7,10-11,14,17,22,24,28-29,31-32,34,37H,2-4,8-9,12-13,15-16,18-21,23,25-26H2,1H3,(H,45,52)(H,46,49)(H,47,51)/t28?,31-,34+,37+,43-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 831.99 g/mol, XLogP of 4.76, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59990416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).