(4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylcarbamoylamino]-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

C47H56BN7O10S2 — CID 52945019

IUPAC(4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylcarbamoylamino]-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
SMILESCOc1ccc2c(O[C@@H]3CC4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)NCc5ccc6c(c5)B(O)OC6)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
InChIInChI=1S/C47H56BN7O10S2/c1-26(2)37-25-66-43(51-37)36-20-40(33-16-17-39(63-4)27(3)41(33)50-36)65-31-19-38-42(56)53-47(45(58)54-67(61,62)32-14-15-32)21-30(47)10-8-6-5-7-9-11-35(44(57)55(38)23-31)52-46(59)49-22-28-12-13-29-24-64-48(60)34(29)18-28/h8,10,12-13,16-18,20,25-26,30-32,35,38,60H,5-7,9,11,14-15,19,21-24H2,1-4H3,(H,53,56)(H,54,58)(H2,49,52,59)/b10-8-/t30-,31-,35+,38?,47-/m1/s1
InChIKeyDNTXGGFGYQKFTD-VWEVGTDASA-N
MW953.95 g/mol
LogP4.24
Rot. Bonds11

About (4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylcarbamoylamino]-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

(4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylcarbamoylamino]-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 (PubChem CID 52945019) has the molecular formula C47H56BN7O10S2 and a molecular weight of 953.95 g/mol. Its IUPAC name is (4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylcarbamoylamino]-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.

Molecular Properties

Compound Name(4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylcarbamoylamino]-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
PubChem CID52945019
Molecular FormulaC47H56BN7O10S2
Molecular Weight953.95 g/mol
Exact Mass953.36
IUPAC Name(4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylcarbamoylamino]-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
SMILESCOc1ccc2c(O[C@@H]3CC4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)NCc5ccc6c(c5)B(O)OC6)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
InChIInChI=1S/C47H56BN7O10S2/c1-26(2)37-25-66-43(51-37)36-20-40(33-16-17-39(63-4)27(3)41(33)50-36)65-31-19-38-42(56)53-47(45(58)54-67(61,62)32-14-15-32)21-30(47)10-8-6-5-7-9-11-35(44(57)55(38)23-31)52-46(59)49-22-28-12-13-29-24-64-48(60)34(29)18-28/h8,10,12-13,16-18,20,25-26,30-32,35,38,60H,5-7,9,11,14-15,19,21-24H2,1-4H3,(H,53,56)(H,54,58)(H2,49,52,59)/b10-8-/t30-,31-,35+,38?,47-/m1/s1
InChIKeyDNTXGGFGYQKFTD-VWEVGTDASA-N
XLogP4.24
TPSA227.48 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.95
LogP ≤ 54.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylcarbamoylamino]-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 with MolForge

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Related Compounds

(1S,4R,6S,14S,18R)-14-(azetidine-1-carbonylamino)-N-cyclopropylsulfonyl-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 68742189
(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-14-[(4-propan-2-yl-1H-pyrazole-5-carbonyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 122490426
(1S,4R,6S,7E,14S,18R)-N-cyclopropylsulfonyl-14-[(4-hydroxypiperidine-1-carbonyl)amino]-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 68738207
(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
(1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-14-[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]-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 86643810
N-cyclopropylsulfonyl-14-[(4-ethylpiperidine-1-carbonyl)amino]-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 91215557
(1S,4R,6S,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 90996613
(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(3,3-dimethylpyrrolidine-1-carbonyl)amino]-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 46870075
(1S,4R,6S,7Z,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 44580215
N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-14-propan-2-yl-13-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 91331075
(1S,4R,6S,7Z,14S,18R)-14-[[cyclopropylmethyl(propyl)carbamoyl]amino]-N-cyclopropylsulfonyl-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 59434820
N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 66870829

Frequently Asked Questions

What is the IUPAC name of (4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylcarbamoylamino]-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?
The IUPAC name of (4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylcarbamoylamino]-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 52945019) is (4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylcarbamoylamino]-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.
What is the SMILES notation for (4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylcarbamoylamino]-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?
The canonical SMILES for (4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylcarbamoylamino]-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 is COc1ccc2c(O[C@@H]3CC4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)NCc5ccc6c(c5)B(O)OC6)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C.
What is the InChIKey of (4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylcarbamoylamino]-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?
The InChIKey is DNTXGGFGYQKFTD-VWEVGTDASA-N. The full InChI is InChI=1S/C47H56BN7O10S2/c1-26(2)37-25-66-43(51-37)36-20-40(33-16-17-39(63-4)27(3)41(33)50-36)65-31-19-38-42(56)53-47(45(58)54-67(61,62)32-14-15-32)21-30(47)10-8-6-5-7-9-11-35(44(57)55(38)23-31)52-46(59)49-22-28-12-13-29-24-64-48(60)34(29)18-28/h8,10,12-13,16-18,20,25-26,30-32,35,38,60H,5-7,9,11,14-15,19,21-24H2,1-4H3,(H,53,56)(H,54,58)(H2,49,52,59)/b10-8-/t30-,31-,35+,38?,47-/m1/s1.
What are the key properties of (4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylcarbamoylamino]-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?
(4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylcarbamoylamino]-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 has a molecular weight of 953.95 g/mol, XLogP of 4.24, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylcarbamoylamino]-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 is sourced from PubChem (CID 52945019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).