2-[1-[[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-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-en-14-yl]carbamoyl]piperidin-4-yl]acetic acid

C46H59N7O10S2 — CID 57388008

IUPAC2-[1-[[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-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-en-14-yl]carbamoyl]piperidin-4-yl]acetic acid
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)N5CCC(CC(=O)O)CC5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
InChIInChI=1S/C46H59N7O10S2/c1-26(2)35-25-64-42(48-35)34-22-38(32-14-15-37(62-4)27(3)40(32)47-34)63-30-21-36-41(56)50-46(44(58)51-65(60,61)31-12-13-31)23-29(46)10-8-6-5-7-9-11-33(43(57)53(36)24-30)49-45(59)52-18-16-28(17-19-52)20-39(54)55/h8,10,14-15,22,25-26,28-31,33,36H,5-7,9,11-13,16-21,23-24H2,1-4H3,(H,49,59)(H,50,56)(H,51,58)(H,54,55)/b10-8-/t29-,30-,33+,36+,46-/m1/s1
InChIKeyKCYRAWQFTOIOLU-JCFBEFLRSA-N
MW934.15 g/mol
LogP5.42
Rot. Bonds11

About 2-[1-[[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-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-en-14-yl]carbamoyl]piperidin-4-yl]acetic acid

2-[1-[[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-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-en-14-yl]carbamoyl]piperidin-4-yl]acetic acid (PubChem CID 57388008) has the molecular formula C46H59N7O10S2 and a molecular weight of 934.15 g/mol. Its IUPAC name is 2-[1-[[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-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-en-14-yl]carbamoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-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-en-14-yl]carbamoyl]piperidin-4-yl]acetic acid
PubChem CID57388008
Molecular FormulaC46H59N7O10S2
Molecular Weight934.15 g/mol
Exact Mass933.38
IUPAC Name2-[1-[[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-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-en-14-yl]carbamoyl]piperidin-4-yl]acetic acid
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)N5CCC(CC(=O)O)CC5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
InChIInChI=1S/C46H59N7O10S2/c1-26(2)35-25-64-42(48-35)34-22-38(32-14-15-37(62-4)27(3)40(32)47-34)63-30-21-36-41(56)50-46(44(58)51-65(60,61)31-12-13-31)23-29(46)10-8-6-5-7-9-11-33(43(57)53(36)24-30)49-45(59)52-18-16-28(17-19-52)20-39(54)55/h8,10,14-15,22,25-26,28-31,33,36H,5-7,9,11-13,16-21,23-24H2,1-4H3,(H,49,59)(H,50,56)(H,51,58)(H,54,55)/b10-8-/t29-,30-,33+,36+,46-/m1/s1
InChIKeyKCYRAWQFTOIOLU-JCFBEFLRSA-N
XLogP5.42
TPSA226.53 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500934.15
LogP ≤ 55.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[1-[[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-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-en-14-yl]carbamoyl]piperidin-4-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-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-en-14-yl]carbamoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-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-en-14-yl]carbamoyl]piperidin-4-yl]acetic acid (CID 57388008) is 2-[1-[[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-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-en-14-yl]carbamoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-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-en-14-yl]carbamoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-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-en-14-yl]carbamoyl]piperidin-4-yl]acetic acid 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\CCCCC[C@H](NC(=O)N5CCC(CC(=O)O)CC5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C.
What is the InChIKey of 2-[1-[[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-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-en-14-yl]carbamoyl]piperidin-4-yl]acetic acid?
The InChIKey is KCYRAWQFTOIOLU-JCFBEFLRSA-N. The full InChI is InChI=1S/C46H59N7O10S2/c1-26(2)35-25-64-42(48-35)34-22-38(32-14-15-37(62-4)27(3)40(32)47-34)63-30-21-36-41(56)50-46(44(58)51-65(60,61)31-12-13-31)23-29(46)10-8-6-5-7-9-11-33(43(57)53(36)24-30)49-45(59)52-18-16-28(17-19-52)20-39(54)55/h8,10,14-15,22,25-26,28-31,33,36H,5-7,9,11-13,16-21,23-24H2,1-4H3,(H,49,59)(H,50,56)(H,51,58)(H,54,55)/b10-8-/t29-,30-,33+,36+,46-/m1/s1.
What are the key properties of 2-[1-[[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-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-en-14-yl]carbamoyl]piperidin-4-yl]acetic acid?
2-[1-[[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-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-en-14-yl]carbamoyl]piperidin-4-yl]acetic acid has a molecular weight of 934.15 g/mol, XLogP of 5.42, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-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-en-14-yl]carbamoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 57388008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).