6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3R,5S)-4-[10-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide

C58H71Cl2FN10O8S — CID 155142483

IUPAC6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3R,5S)-4-[10-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCCCCCCCC(=O)N2[C@H](C)CN(C(=O)c3ccc(NC(=O)c4cc(OC(C)c5c(Cl)ccc(F)c5Cl)c(N)nn4)cc3)C[C@@H]2C)C(C)(C)C)cc1
InChIInChI=1S/C58H71Cl2FN10O8S/c1-33-29-69(56(77)39-20-22-40(23-21-39)65-54(75)44-27-46(53(62)68-67-44)79-36(4)49-42(59)24-25-43(61)50(49)60)30-34(2)71(33)48(74)15-13-11-9-8-10-12-14-47(73)66-52(58(5,6)7)57(78)70-31-41(72)26-45(70)55(76)63-28-37-16-18-38(19-17-37)51-35(3)64-32-80-51/h16-25,27,32-34,36,41,45,52,72H,8-15,26,28-31H2,1-7H3,(H2,62,68)(H,63,76)(H,65,75)(H,66,73)/t33-,34+,36?,41-,45+,52?/m1/s1
InChIKeyRSOZEFKAUPPTRS-WTFFUEOISA-N
MW1158.24 g/mol
LogP9.32
Rot. Bonds21

About 6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3R,5S)-4-[10-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide

6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3R,5S)-4-[10-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide (PubChem CID 155142483) has the molecular formula C58H71Cl2FN10O8S and a molecular weight of 1158.24 g/mol. Its IUPAC name is 6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3R,5S)-4-[10-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3R,5S)-4-[10-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide
PubChem CID155142483
Molecular FormulaC58H71Cl2FN10O8S
Molecular Weight1158.24 g/mol
Exact Mass1156.45
IUPAC Name6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3R,5S)-4-[10-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCCCCCCCC(=O)N2[C@H](C)CN(C(=O)c3ccc(NC(=O)c4cc(OC(C)c5c(Cl)ccc(F)c5Cl)c(N)nn4)cc3)C[C@@H]2C)C(C)(C)C)cc1
InChIInChI=1S/C58H71Cl2FN10O8S/c1-33-29-69(56(77)39-20-22-40(23-21-39)65-54(75)44-27-46(53(62)68-67-44)79-36(4)49-42(59)24-25-43(61)50(49)60)30-34(2)71(33)48(74)15-13-11-9-8-10-12-14-47(73)66-52(58(5,6)7)57(78)70-31-41(72)26-45(70)55(76)63-28-37-16-18-38(19-17-37)51-35(3)64-32-80-51/h16-25,27,32-34,36,41,45,52,72H,8-15,26,28-31H2,1-7H3,(H2,62,68)(H,63,76)(H,65,75)(H,66,73)/t33-,34+,36?,41-,45+,52?/m1/s1
InChIKeyRSOZEFKAUPPTRS-WTFFUEOISA-N
XLogP9.32
TPSA242.38 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001158.24
LogP ≤ 59.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3R,5S)-4-[10-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide with MolForge

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Related Compounds

(2S,4R)-1-[2-[[10-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-10-oxodecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 155142649
1-[2-(7-aminoheptanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 139033994
(2S,4R)-1-[(2S)-2-(11-aminoundecanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 155292700
(2S,4R)-1-[(2S)-2-(4-aminobutanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 155970206
methyl 10-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoate
CID 163373995
(2S,4R)-1-[(2S)-2-(8,8-dihydroxyoctanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 163600241
8-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoic acid
CID 146176595
6-[[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid
CID 176895147
(2S,4R)-1-[(2S)-2-[[7-[4-[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]piperazin-1-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 177047082
[7-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptyl]carbamic acid
CID 138694539
[1-[12-[[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-12-oxododecyl]triazol-4-yl]methyl N-[[4-[(2-amino-4-fluorophenyl)carbamoyl]phenyl]methyl]carbamate
CID 172872655
(2S,4R)-1-[2-[[10-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxy-5-phenylpiperidin-1-yl]-10-oxodecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 166567718

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3R,5S)-4-[10-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide?
The IUPAC name of 6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3R,5S)-4-[10-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide (CID 155142483) is 6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3R,5S)-4-[10-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide.
What is the SMILES notation for 6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3R,5S)-4-[10-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide?
The canonical SMILES for 6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3R,5S)-4-[10-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCCCCCCCC(=O)N2[C@H](C)CN(C(=O)c3ccc(NC(=O)c4cc(OC(C)c5c(Cl)ccc(F)c5Cl)c(N)nn4)cc3)C[C@@H]2C)C(C)(C)C)cc1.
What is the InChIKey of 6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3R,5S)-4-[10-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide?
The InChIKey is RSOZEFKAUPPTRS-WTFFUEOISA-N. The full InChI is InChI=1S/C58H71Cl2FN10O8S/c1-33-29-69(56(77)39-20-22-40(23-21-39)65-54(75)44-27-46(53(62)68-67-44)79-36(4)49-42(59)24-25-43(61)50(49)60)30-34(2)71(33)48(74)15-13-11-9-8-10-12-14-47(73)66-52(58(5,6)7)57(78)70-31-41(72)26-45(70)55(76)63-28-37-16-18-38(19-17-37)51-35(3)64-32-80-51/h16-25,27,32-34,36,41,45,52,72H,8-15,26,28-31H2,1-7H3,(H2,62,68)(H,63,76)(H,65,75)(H,66,73)/t33-,34+,36?,41-,45+,52?/m1/s1.
What are the key properties of 6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3R,5S)-4-[10-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide?
6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3R,5S)-4-[10-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide has a molecular weight of 1158.24 g/mol, XLogP of 9.32, 21 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3R,5S)-4-[10-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide is sourced from PubChem (CID 155142483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).