(2-chlorophenyl)methyl-[(1S,4S,6S,7E,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]phosphinic acid

C46H56ClN6O8PS — CID 54582842

IUPAC(2-chlorophenyl)methyl-[(1S,4S,6S,7E,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]phosphinic acid
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(P(=O)(O)Cc6ccccc6Cl)C[C@H]5/C=C/CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1
InChIInChI=1S/C46H56ClN6O8PS/c1-28(2)48-44-50-39(27-63-44)38-23-41(34-20-19-32(59-3)21-37(34)49-38)60-33-22-40-42(54)52-46(62(57,58)26-29-13-9-12-17-35(29)47)24-30(46)14-7-5-4-6-8-18-36(43(55)53(40)25-33)51-45(56)61-31-15-10-11-16-31/h7,9,12-14,17,19-21,23,27-28,30-31,33,36,40H,4-6,8,10-11,15-16,18,22,24-26H2,1-3H3,(H,48,50)(H,51,56)(H,52,54)(H,57,58)/b14-7+/t30-,33-,36+,40+,46+/m1/s1
InChIKeyLQTGOBJIKQKOCV-ITTCDYBZSA-N
MW919.48 g/mol
LogP9.05
Rot. Bonds11

About (2-chlorophenyl)methyl-[(1S,4S,6S,7E,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]phosphinic acid

(2-chlorophenyl)methyl-[(1S,4S,6S,7E,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]phosphinic acid (PubChem CID 54582842) has the molecular formula C46H56ClN6O8PS and a molecular weight of 919.48 g/mol. Its IUPAC name is (2-chlorophenyl)methyl-[(1S,4S,6S,7E,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]phosphinic acid.

Molecular Properties

Compound Name(2-chlorophenyl)methyl-[(1S,4S,6S,7E,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]phosphinic acid
PubChem CID54582842
Molecular FormulaC46H56ClN6O8PS
Molecular Weight919.48 g/mol
Exact Mass918.33
IUPAC Name(2-chlorophenyl)methyl-[(1S,4S,6S,7E,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]phosphinic acid
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(P(=O)(O)Cc6ccccc6Cl)C[C@H]5/C=C/CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1
InChIInChI=1S/C46H56ClN6O8PS/c1-28(2)48-44-50-39(27-63-44)38-23-41(34-20-19-32(59-3)21-37(34)49-38)60-33-22-40-42(54)52-46(62(57,58)26-29-13-9-12-17-35(29)47)24-30(46)14-7-5-4-6-8-18-36(43(55)53(40)25-33)51-45(56)61-31-15-10-11-16-31/h7,9,12-14,17,19-21,23,27-28,30-31,33,36,40H,4-6,8,10-11,15-16,18,22,24-26H2,1-3H3,(H,48,50)(H,51,56)(H,52,54)(H,57,58)/b14-7+/t30-,33-,36+,40+,46+/m1/s1
InChIKeyLQTGOBJIKQKOCV-ITTCDYBZSA-N
XLogP9.05
TPSA181.31 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.48
LogP ≤ 59.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2-chlorophenyl)methyl-[(1S,4S,6S,7E,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]phosphinic acid with MolForge

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Related Compounds

CID 9853710
CID 9853710
CID 24823649
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CID 25167947
CID 25167947
CID 44580217
CID 44580217
CID 11158552
CID 11158552
CID 11181822
CID 11181822
CID 11262774
CID 11262774
CID 11468306
CID 11468306
CID 44545705
CID 44545705
CID 45268790
CID 45268790
CID 45268791
CID 45268791
CID 54581927
CID 54581927

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl-[(1S,4S,6S,7E,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]phosphinic acid?
The IUPAC name of (2-chlorophenyl)methyl-[(1S,4S,6S,7E,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]phosphinic acid (CID 54582842) is (2-chlorophenyl)methyl-[(1S,4S,6S,7E,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]phosphinic acid.
What is the SMILES notation for (2-chlorophenyl)methyl-[(1S,4S,6S,7E,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]phosphinic acid?
The canonical SMILES for (2-chlorophenyl)methyl-[(1S,4S,6S,7E,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]phosphinic acid is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(P(=O)(O)Cc6ccccc6Cl)C[C@H]5/C=C/CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1.
What is the InChIKey of (2-chlorophenyl)methyl-[(1S,4S,6S,7E,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]phosphinic acid?
The InChIKey is LQTGOBJIKQKOCV-ITTCDYBZSA-N. The full InChI is InChI=1S/C46H56ClN6O8PS/c1-28(2)48-44-50-39(27-63-44)38-23-41(34-20-19-32(59-3)21-37(34)49-38)60-33-22-40-42(54)52-46(62(57,58)26-29-13-9-12-17-35(29)47)24-30(46)14-7-5-4-6-8-18-36(43(55)53(40)25-33)51-45(56)61-31-15-10-11-16-31/h7,9,12-14,17,19-21,23,27-28,30-31,33,36,40H,4-6,8,10-11,15-16,18,22,24-26H2,1-3H3,(H,48,50)(H,51,56)(H,52,54)(H,57,58)/b14-7+/t30-,33-,36+,40+,46+/m1/s1.
What are the key properties of (2-chlorophenyl)methyl-[(1S,4S,6S,7E,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]phosphinic acid?
(2-chlorophenyl)methyl-[(1S,4S,6S,7E,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]phosphinic acid has a molecular weight of 919.48 g/mol, XLogP of 9.05, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl-[(1S,4S,6S,7E,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]phosphinic acid is sourced from PubChem (CID 54582842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).