tert-butyl 2-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,12,15-trioxo-3,13,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

C42H49N5O10S — CID 70881185

IUPACtert-butyl 2-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,12,15-trioxo-3,13,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCC(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)N4C3)cc(-c3ccccc3)nc2c1
InChIInChI=1S/C42H49N5O10S/c1-41(2,3)57-37(49)22-33-39(51)47-24-28(56-35-21-31(25-11-7-5-8-12-25)43-32-19-27(55-4)15-18-30(32)35)20-34(47)38(50)45-42(40(52)46-58(53,54)29-16-17-29)23-26(42)13-9-6-10-14-36(48)44-33/h5,7-9,11-13,15,18-19,21,26,28-29,33-34H,6,10,14,16-17,20,22-24H2,1-4H3,(H,44,48)(H,45,50)(H,46,52)/b13-9-/t26-,28-,33+,34+,42-/m1/s1
InChIKeyCUTTYIVACLKLOE-PGCBKCLCSA-N
MW815.95 g/mol
LogP3.70
Rot. Bonds9

About tert-butyl 2-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,12,15-trioxo-3,13,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

tert-butyl 2-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,12,15-trioxo-3,13,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 70881185) has the molecular formula C42H49N5O10S and a molecular weight of 815.95 g/mol. Its IUPAC name is tert-butyl 2-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,12,15-trioxo-3,13,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,12,15-trioxo-3,13,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
PubChem CID70881185
Molecular FormulaC42H49N5O10S
Molecular Weight815.95 g/mol
Exact Mass815.32
IUPAC Nametert-butyl 2-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,12,15-trioxo-3,13,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCC(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)N4C3)cc(-c3ccccc3)nc2c1
InChIInChI=1S/C42H49N5O10S/c1-41(2,3)57-37(49)22-33-39(51)47-24-28(56-35-21-31(25-11-7-5-8-12-25)43-32-19-27(55-4)15-18-30(32)35)20-34(47)38(50)45-42(40(52)46-58(53,54)29-16-17-29)23-26(42)13-9-6-10-14-36(48)44-33/h5,7-9,11-13,15,18-19,21,26,28-29,33-34H,6,10,14,16-17,20,22-24H2,1-4H3,(H,44,48)(H,45,50)(H,46,52)/b13-9-/t26-,28-,33+,34+,42-/m1/s1
InChIKeyCUTTYIVACLKLOE-PGCBKCLCSA-N
XLogP3.70
TPSA199.40 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.95
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,12,15-trioxo-3,13,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

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,6S,14S,18R)-14-tert-butyl-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-methyl-2,12,15-trioxo-3,13,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 90964526
(1S,4S,6R,14S,18R)-14-tert-butyl-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-methyl-2,12,15-trioxo-3,13,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 91504849
(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,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
CID 59990358
CID 59990358
(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
(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
(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
tert-butyl N-[[(3S)-1-[2-[(1S,4S,6R,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetyl]pyrrolidin-3-yl]methyl]carbamate
CID 46242002
(1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[2-(4,4-difluoropiperidin-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 70877418
(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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,12,15-trioxo-3,13,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?
The IUPAC name of tert-butyl 2-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,12,15-trioxo-3,13,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 70881185) is tert-butyl 2-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,12,15-trioxo-3,13,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,12,15-trioxo-3,13,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?
The canonical SMILES for tert-butyl 2-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,12,15-trioxo-3,13,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate 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\CCCC(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)N4C3)cc(-c3ccccc3)nc2c1.
What is the InChIKey of tert-butyl 2-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,12,15-trioxo-3,13,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?
The InChIKey is CUTTYIVACLKLOE-PGCBKCLCSA-N. The full InChI is InChI=1S/C42H49N5O10S/c1-41(2,3)57-37(49)22-33-39(51)47-24-28(56-35-21-31(25-11-7-5-8-12-25)43-32-19-27(55-4)15-18-30(32)35)20-34(47)38(50)45-42(40(52)46-58(53,54)29-16-17-29)23-26(42)13-9-6-10-14-36(48)44-33/h5,7-9,11-13,15,18-19,21,26,28-29,33-34H,6,10,14,16-17,20,22-24H2,1-4H3,(H,44,48)(H,45,50)(H,46,52)/b13-9-/t26-,28-,33+,34+,42-/m1/s1.
What are the key properties of tert-butyl 2-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,12,15-trioxo-3,13,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?
tert-butyl 2-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,12,15-trioxo-3,13,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate has a molecular weight of 815.95 g/mol, XLogP of 3.70, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,12,15-trioxo-3,13,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is sourced from PubChem (CID 70881185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).