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

C41H49N5O9S2 — CID 91115126

IUPACtert-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
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)CC5C=CCCCSC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)cc(-c3ccccc3)nc2c1
InChIInChI=1S/C41H49N5O9S2/c1-40(2,3)55-39(50)43-33-24-56-18-10-6-9-13-26-22-41(26,38(49)45-57(51,52)29-15-16-29)44-36(47)34-20-28(23-46(34)37(33)48)54-35-21-31(25-11-7-5-8-12-25)42-32-19-27(53-4)14-17-30(32)35/h5,7-9,11-14,17,19,21,26,28-29,33-34H,6,10,15-16,18,20,22-24H2,1-4H3,(H,43,50)(H,44,47)(H,45,49)/t26?,28-,33+,34+,41-/m1/s1
InChIKeyGKLQMXGWVFZRNQ-RBUCPMAUSA-N
MW820.00 g/mol
LogP4.72
Rot. Bonds8

About 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

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 (PubChem CID 91115126) has the molecular formula C41H49N5O9S2 and a molecular weight of 820.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID91115126
Molecular FormulaC41H49N5O9S2
Molecular Weight820.00 g/mol
Exact Mass819.30
IUPAC Nametert-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
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)CC5C=CCCCSC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)cc(-c3ccccc3)nc2c1
InChIInChI=1S/C41H49N5O9S2/c1-40(2,3)55-39(50)43-33-24-56-18-10-6-9-13-26-22-41(26,38(49)45-57(51,52)29-15-16-29)44-36(47)34-20-28(23-46(34)37(33)48)54-35-21-31(25-11-7-5-8-12-25)42-32-19-27(53-4)14-17-30(32)35/h5,7-9,11-14,17,19,21,26,28-29,33-34H,6,10,15-16,18,20,22-24H2,1-4H3,(H,43,50)(H,44,47)(H,45,49)/t26?,28-,33+,34+,41-/m1/s1
InChIKeyGKLQMXGWVFZRNQ-RBUCPMAUSA-N
XLogP4.72
TPSA182.33 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.00
LogP ≤ 54.72
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,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 with MolForge

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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
CID 59990358
CID 59990358
(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,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 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
(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
(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
tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58798796
tert-butyl N-[(1S,4R,6S,7Z,14R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-morpholin-4-ylisoquinolin-1-yl)oxy-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58798721
(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)CC5C=CCCCSC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)cc(-c3ccccc3)nc2c1.
What is the InChIKey of 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?
The InChIKey is GKLQMXGWVFZRNQ-RBUCPMAUSA-N. The full InChI is InChI=1S/C41H49N5O9S2/c1-40(2,3)55-39(50)43-33-24-56-18-10-6-9-13-26-22-41(26,38(49)45-57(51,52)29-15-16-29)44-36(47)34-20-28(23-46(34)37(33)48)54-35-21-31(25-11-7-5-8-12-25)42-32-19-27(53-4)14-17-30(32)35/h5,7-9,11-14,17,19,21,26,28-29,33-34H,6,10,15-16,18,20,22-24H2,1-4H3,(H,43,50)(H,44,47)(H,45,49)/t26?,28-,33+,34+,41-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 820.00 g/mol, XLogP of 4.72, 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,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 is sourced from PubChem (CID 91115126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).