(1R,4S,6R,10S)-N-cyclopropylsulfonyl-6-[(4-ethenyl-1,3-thiazol-2-yl)oxy]-10-(3-methoxyanilino)-3,9-dioxo-2,8-diazatricyclo[15.2.1.04,8]icosane-1-carboxamide

C34H45N5O7S2 — CID 143897364

IUPAC(1R,4S,6R,10S)-N-cyclopropylsulfonyl-6-[(4-ethenyl-1,3-thiazol-2-yl)oxy]-10-(3-methoxyanilino)-3,9-dioxo-2,8-diazatricyclo[15.2.1.04,8]icosane-1-carboxamide
SMILESC=Cc1csc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)CCC(CCCCCC[C@H](Nc5cccc(OC)c5)C(=O)N3C2)C4)n1
InChIInChI=1S/C34H45N5O7S2/c1-3-23-21-47-33(36-23)46-26-18-29-30(40)37-34(32(42)38-48(43,44)27-13-14-27)16-15-22(19-34)9-6-4-5-7-12-28(31(41)39(29)20-26)35-24-10-8-11-25(17-24)45-2/h3,8,10-11,17,21-22,26-29,35H,1,4-7,9,12-16,18-20H2,2H3,(H,37,40)(H,38,42)/t22?,26-,28+,29+,34-/m1/s1
InChIKeyIIDDTBPMRDNSSK-QNOOQTBMSA-N
MW699.90 g/mol
LogP4.24
Rot. Bonds9

About (1R,4S,6R,10S)-N-cyclopropylsulfonyl-6-[(4-ethenyl-1,3-thiazol-2-yl)oxy]-10-(3-methoxyanilino)-3,9-dioxo-2,8-diazatricyclo[15.2.1.04,8]icosane-1-carboxamide

(1R,4S,6R,10S)-N-cyclopropylsulfonyl-6-[(4-ethenyl-1,3-thiazol-2-yl)oxy]-10-(3-methoxyanilino)-3,9-dioxo-2,8-diazatricyclo[15.2.1.04,8]icosane-1-carboxamide (PubChem CID 143897364) has the molecular formula C34H45N5O7S2 and a molecular weight of 699.90 g/mol. Its IUPAC name is (1R,4S,6R,10S)-N-cyclopropylsulfonyl-6-[(4-ethenyl-1,3-thiazol-2-yl)oxy]-10-(3-methoxyanilino)-3,9-dioxo-2,8-diazatricyclo[15.2.1.04,8]icosane-1-carboxamide.

Molecular Properties

Compound Name(1R,4S,6R,10S)-N-cyclopropylsulfonyl-6-[(4-ethenyl-1,3-thiazol-2-yl)oxy]-10-(3-methoxyanilino)-3,9-dioxo-2,8-diazatricyclo[15.2.1.04,8]icosane-1-carboxamide
PubChem CID143897364
Molecular FormulaC34H45N5O7S2
Molecular Weight699.90 g/mol
Exact Mass699.28
IUPAC Name(1R,4S,6R,10S)-N-cyclopropylsulfonyl-6-[(4-ethenyl-1,3-thiazol-2-yl)oxy]-10-(3-methoxyanilino)-3,9-dioxo-2,8-diazatricyclo[15.2.1.04,8]icosane-1-carboxamide
SMILESC=Cc1csc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)CCC(CCCCCC[C@H](Nc5cccc(OC)c5)C(=O)N3C2)C4)n1
InChIInChI=1S/C34H45N5O7S2/c1-3-23-21-47-33(36-23)46-26-18-29-30(40)37-34(32(42)38-48(43,44)27-13-14-27)16-15-22(19-34)9-6-4-5-7-12-28(31(41)39(29)20-26)35-24-10-8-11-25(17-24)45-2/h3,8,10-11,17,21-22,26-29,35H,1,4-7,9,12-16,18-20H2,2H3,(H,37,40)(H,38,42)/t22?,26-,28+,29+,34-/m1/s1
InChIKeyIIDDTBPMRDNSSK-QNOOQTBMSA-N
XLogP4.24
TPSA156.03 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.90
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (1R,4S,6R,10S)-N-cyclopropylsulfonyl-6-[(4-ethenyl-1,3-thiazol-2-yl)oxy]-10-(3-methoxyanilino)-3,9-dioxo-2,8-diazatricyclo[15.2.1.04,8]icosane-1-carboxamide with MolForge

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Related Compounds

(1R,4S,6R,10S)-N-cyclopropylsulfonyl-10-(3-fluoroanilino)-6-isoquinolin-1-yloxy-3,9-dioxo-2,8-diazatricyclo[15.2.1.04,8]icosane-1-carboxamide
CID 143898062
(1S,4R,6R,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-N-cyclopropylsulfonyl-14-(3-fluoroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide
CID 143897918
(1S,4R,6S,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(3-methoxyanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 91586085
(1S,4R,6S,7Z,14S,18R)-18-isoquinolin-1-yloxy-14-(3-methoxyanilino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 70215218
(1S,4R,6R,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-14-(3-methoxyanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid
CID 143897509
(1S,4R,6R,14S,18R)-14-(3-fluoroanilino)-18-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid
CID 143897476
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(3-methoxyanilino)quinoxalin-2-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 24812077
(1S,4R,6S,14S,18R)-14-anilino-N-cyclopropylsulfonyl-18-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 91537951
CID 90914540
CID 90914540
(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-N-cyclopropylsulfonyl-14-(4-fluoroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(4-fluoroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;1-methylcyclopropane-1-sulfonamide
CID 157205982
(1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-14-(4-fluoroanilino)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 91040240
CID 59990358
CID 59990358

Frequently Asked Questions

What is the IUPAC name of (1R,4S,6R,10S)-N-cyclopropylsulfonyl-6-[(4-ethenyl-1,3-thiazol-2-yl)oxy]-10-(3-methoxyanilino)-3,9-dioxo-2,8-diazatricyclo[15.2.1.04,8]icosane-1-carboxamide?
The IUPAC name of (1R,4S,6R,10S)-N-cyclopropylsulfonyl-6-[(4-ethenyl-1,3-thiazol-2-yl)oxy]-10-(3-methoxyanilino)-3,9-dioxo-2,8-diazatricyclo[15.2.1.04,8]icosane-1-carboxamide (CID 143897364) is (1R,4S,6R,10S)-N-cyclopropylsulfonyl-6-[(4-ethenyl-1,3-thiazol-2-yl)oxy]-10-(3-methoxyanilino)-3,9-dioxo-2,8-diazatricyclo[15.2.1.04,8]icosane-1-carboxamide.
What is the SMILES notation for (1R,4S,6R,10S)-N-cyclopropylsulfonyl-6-[(4-ethenyl-1,3-thiazol-2-yl)oxy]-10-(3-methoxyanilino)-3,9-dioxo-2,8-diazatricyclo[15.2.1.04,8]icosane-1-carboxamide?
The canonical SMILES for (1R,4S,6R,10S)-N-cyclopropylsulfonyl-6-[(4-ethenyl-1,3-thiazol-2-yl)oxy]-10-(3-methoxyanilino)-3,9-dioxo-2,8-diazatricyclo[15.2.1.04,8]icosane-1-carboxamide is C=Cc1csc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)CCC(CCCCCC[C@H](Nc5cccc(OC)c5)C(=O)N3C2)C4)n1.
What is the InChIKey of (1R,4S,6R,10S)-N-cyclopropylsulfonyl-6-[(4-ethenyl-1,3-thiazol-2-yl)oxy]-10-(3-methoxyanilino)-3,9-dioxo-2,8-diazatricyclo[15.2.1.04,8]icosane-1-carboxamide?
The InChIKey is IIDDTBPMRDNSSK-QNOOQTBMSA-N. The full InChI is InChI=1S/C34H45N5O7S2/c1-3-23-21-47-33(36-23)46-26-18-29-30(40)37-34(32(42)38-48(43,44)27-13-14-27)16-15-22(19-34)9-6-4-5-7-12-28(31(41)39(29)20-26)35-24-10-8-11-25(17-24)45-2/h3,8,10-11,17,21-22,26-29,35H,1,4-7,9,12-16,18-20H2,2H3,(H,37,40)(H,38,42)/t22?,26-,28+,29+,34-/m1/s1.
What are the key properties of (1R,4S,6R,10S)-N-cyclopropylsulfonyl-6-[(4-ethenyl-1,3-thiazol-2-yl)oxy]-10-(3-methoxyanilino)-3,9-dioxo-2,8-diazatricyclo[15.2.1.04,8]icosane-1-carboxamide?
(1R,4S,6R,10S)-N-cyclopropylsulfonyl-6-[(4-ethenyl-1,3-thiazol-2-yl)oxy]-10-(3-methoxyanilino)-3,9-dioxo-2,8-diazatricyclo[15.2.1.04,8]icosane-1-carboxamide has a molecular weight of 699.90 g/mol, XLogP of 4.24, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,6R,10S)-N-cyclopropylsulfonyl-6-[(4-ethenyl-1,3-thiazol-2-yl)oxy]-10-(3-methoxyanilino)-3,9-dioxo-2,8-diazatricyclo[15.2.1.04,8]icosane-1-carboxamide is sourced from PubChem (CID 143897364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).