CID 167706394

C184H211Cl6F3N20O26S3 — CID 167706394

IUPAC—
SMILESCc1ccsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCNC(=O)c2ccc(NC(=O)[C@@H]3NC4(CCCCC4)[C@@]4(C(=O)Nc5cc(Cl)ccc54)[C@H]3c3cccc(Cl)c3F)cc2)C(C)(C)C)cc1.Cc1ccsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOCCCC(=O)c2ccc(NC(=O)[C@@H]3NC4(CCCCC4)[C@@]4(C(=O)Nc5cc(Cl)ccc54)[C@H]3c3cccc(Cl)c3F)cc2)C(C)(C)C)cc1.Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCC(=O)c2ccc(NC(=O)[C@@H]3NC4(CCCCC4)[C@@]4(C(=O)Nc5cc(Cl)ccc54)[C@H]3c3cccc(Cl)c3F)cc2)C(C)(C)C)cc1
InChIInChI=1S/C64H75Cl2FN6O10S.C61H70Cl2FN7O9S.C59H66Cl2FN7O7S/c1-38-25-34-84-56(38)42-16-14-40(15-17-42)39(2)68-58(77)50-36-45(74)37-73(50)60(79)57(62(3,4)5)71-52(76)24-29-82-31-33-83-32-30-81-28-10-13-51(75)41-18-21-44(22-19-41)69-59(78)55-53(46-11-9-12-48(66)54(46)67)64(63(72-55)26-7-6-8-27-63)47-23-20-43(65)35-49(47)70-61(64)80;1-35-23-31-81-52(35)38-14-12-37(13-15-38)36(2)66-55(75)47-33-42(72)34-71(47)57(77)53(59(3,4)5)69-48(73)22-27-79-29-30-80-28-26-65-54(74)39-16-19-41(20-17-39)67-56(76)51-49(43-10-9-11-45(63)50(43)64)61(60(70-51)24-7-6-8-25-60)44-21-18-40(62)32-46(44)68-58(61)78;1-33(35-17-19-37(20-18-35)51-34(2)63-32-77-51)64-53(73)45-30-40(70)31-69(45)55(75)52(57(3,4)5)67-47(72)16-9-6-8-15-46(71)36-21-24-39(25-22-36)65-54(74)50-48(41-13-12-14-43(61)49(41)62)59(58(68-50)27-10-7-11-28-58)42-26-23-38(60)29-44(42)66-56(59)76/h9,11-12,14-23,25,34-35,39,45,50,53,55,57,72,74H,6-8,10,13,24,26-33,36-37H2,1-5H3,(H,68,77)(H,69,78)(H,70,80)(H,71,76);9-21,23,31-32,36,42,47,49,51,53,70,72H,6-8,22,24-30,33-34H2,1-5H3,(H,65,74)(H,66,75)(H,67,76)(H,68,78)(H,69,73);12-14,17-26,29,32-33,40,45,48,50,52,68,70H,6-11,15-16,27-28,30-31H2,1-5H3,(H,64,73)(H,65,74)(H,66,76)(H,67,72)/t39-,45+,50-,53-,55+,57+,64+;36-,42+,47-,49-,51+,53+,61+;33-,40+,45-,48-,50+,52+,59+/m000/s1
InChIKeyZDVOXZVGQLDMIL-AGBLCLRVSA-N
MW3484.74 g/mol
LogP29.56
Rot. Bonds58

About CID 167706394

CID 167706394 (PubChem CID 167706394) has the molecular formula C184H211Cl6F3N20O26S3 and a molecular weight of 3484.74 g/mol.

Molecular Properties

Compound NameCID 167706394
PubChem CID167706394
Molecular FormulaC184H211Cl6F3N20O26S3
Molecular Weight3484.74 g/mol
Exact Mass3479.30
IUPAC Name—
SMILESCc1ccsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCNC(=O)c2ccc(NC(=O)[C@@H]3NC4(CCCCC4)[C@@]4(C(=O)Nc5cc(Cl)ccc54)[C@H]3c3cccc(Cl)c3F)cc2)C(C)(C)C)cc1.Cc1ccsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOCCCC(=O)c2ccc(NC(=O)[C@@H]3NC4(CCCCC4)[C@@]4(C(=O)Nc5cc(Cl)ccc54)[C@H]3c3cccc(Cl)c3F)cc2)C(C)(C)C)cc1.Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCC(=O)c2ccc(NC(=O)[C@@H]3NC4(CCCCC4)[C@@]4(C(=O)Nc5cc(Cl)ccc54)[C@H]3c3cccc(Cl)c3F)cc2)C(C)(C)C)cc1
InChIInChI=1S/C64H75Cl2FN6O10S.C61H70Cl2FN7O9S.C59H66Cl2FN7O7S/c1-38-25-34-84-56(38)42-16-14-40(15-17-42)39(2)68-58(77)50-36-45(74)37-73(50)60(79)57(62(3,4)5)71-52(76)24-29-82-31-33-83-32-30-81-28-10-13-51(75)41-18-21-44(22-19-41)69-59(78)55-53(46-11-9-12-48(66)54(46)67)64(63(72-55)26-7-6-8-27-63)47-23-20-43(65)35-49(47)70-61(64)80;1-35-23-31-81-52(35)38-14-12-37(13-15-38)36(2)66-55(75)47-33-42(72)34-71(47)57(77)53(59(3,4)5)69-48(73)22-27-79-29-30-80-28-26-65-54(74)39-16-19-41(20-17-39)67-56(76)51-49(43-10-9-11-45(63)50(43)64)61(60(70-51)24-7-6-8-25-60)44-21-18-40(62)32-46(44)68-58(61)78;1-33(35-17-19-37(20-18-35)51-34(2)63-32-77-51)64-53(73)45-30-40(70)31-69(45)55(75)52(57(3,4)5)67-47(72)16-9-6-8-15-46(71)36-21-24-39(25-22-36)65-54(74)50-48(41-13-12-14-43(61)49(41)62)59(58(68-50)27-10-7-11-28-58)42-26-23-38(60)29-44(42)66-56(59)76/h9,11-12,14-23,25,34-35,39,45,50,53,55,57,72,74H,6-8,10,13,24,26-33,36-37H2,1-5H3,(H,68,77)(H,69,78)(H,70,80)(H,71,76);9-21,23,31-32,36,42,47,49,51,53,70,72H,6-8,22,24-30,33-34H2,1-5H3,(H,65,74)(H,66,75)(H,67,76)(H,68,78)(H,69,73);12-14,17-26,29,32-33,40,45,48,50,52,68,70H,6-11,15-16,27-28,30-31H2,1-5H3,(H,64,73)(H,65,74)(H,66,76)(H,67,72)/t39-,45+,50-,53-,55+,57+,64+;36-,42+,47-,49-,51+,53+,61+;33-,40+,45-,48-,50+,52+,59+/m000/s1
InChIKeyZDVOXZVGQLDMIL-AGBLCLRVSA-N
XLogP29.56
TPSA629.19 Ų
H-Bond Donors19
H-Bond Acceptors33
Rotatable Bonds58
Heavy Atoms242
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003484.74
LogP ≤ 529.56
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1033

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Related Compounds

CID 167268461
CID 167268461
CID 167632850
CID 167632850
N-[2-[2-[3-[[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]pyridine-2-carboxamide
CID 159457520
12-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-12-oxododecanoic acid
CID 155047592
N-[4-[(2-amino-4-fluorophenyl)carbamoyl]phenyl]-N'-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]hexanediamide
CID 172872385
6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid
CID 155706069
6-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid
CID 139331473
(2S,4R)-1-[(2S)-2-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 171554824
(2S,4R)-1-[2-[3-(2-aminoethoxy)propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 175216148
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-[2-[2-[2-[3-[[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pyridine-2-carboxamide
CID 142464700
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-[2-[3-[[1-[(2R,4S)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]pyridine-2-carboxamide
CID 135390177
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-[2-[3-[[(2R)-1-[(2R,4S)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]pyridine-2-carboxamide
CID 135390175

Frequently Asked Questions

What is the IUPAC name of CID 167706394?
The IUPAC name of CID 167706394 (CID 167706394) is not available.
What is the SMILES notation for CID 167706394?
The canonical SMILES for CID 167706394 is Cc1ccsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCNC(=O)c2ccc(NC(=O)[C@@H]3NC4(CCCCC4)[C@@]4(C(=O)Nc5cc(Cl)ccc54)[C@H]3c3cccc(Cl)c3F)cc2)C(C)(C)C)cc1.Cc1ccsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOCCCC(=O)c2ccc(NC(=O)[C@@H]3NC4(CCCCC4)[C@@]4(C(=O)Nc5cc(Cl)ccc54)[C@H]3c3cccc(Cl)c3F)cc2)C(C)(C)C)cc1.Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCC(=O)c2ccc(NC(=O)[C@@H]3NC4(CCCCC4)[C@@]4(C(=O)Nc5cc(Cl)ccc54)[C@H]3c3cccc(Cl)c3F)cc2)C(C)(C)C)cc1.
What is the InChIKey of CID 167706394?
The InChIKey is ZDVOXZVGQLDMIL-AGBLCLRVSA-N. The full InChI is InChI=1S/C64H75Cl2FN6O10S.C61H70Cl2FN7O9S.C59H66Cl2FN7O7S/c1-38-25-34-84-56(38)42-16-14-40(15-17-42)39(2)68-58(77)50-36-45(74)37-73(50)60(79)57(62(3,4)5)71-52(76)24-29-82-31-33-83-32-30-81-28-10-13-51(75)41-18-21-44(22-19-41)69-59(78)55-53(46-11-9-12-48(66)54(46)67)64(63(72-55)26-7-6-8-27-63)47-23-20-43(65)35-49(47)70-61(64)80;1-35-23-31-81-52(35)38-14-12-37(13-15-38)36(2)66-55(75)47-33-42(72)34-71(47)57(77)53(59(3,4)5)69-48(73)22-27-79-29-30-80-28-26-65-54(74)39-16-19-41(20-17-39)67-56(76)51-49(43-10-9-11-45(63)50(43)64)61(60(70-51)24-7-6-8-25-60)44-21-18-40(62)32-46(44)68-58(61)78;1-33(35-17-19-37(20-18-35)51-34(2)63-32-77-51)64-53(73)45-30-40(70)31-69(45)55(75)52(57(3,4)5)67-47(72)16-9-6-8-15-46(71)36-21-24-39(25-22-36)65-54(74)50-48(41-13-12-14-43(61)49(41)62)59(58(68-50)27-10-7-11-28-58)42-26-23-38(60)29-44(42)66-56(59)76/h9,11-12,14-23,25,34-35,39,45,50,53,55,57,72,74H,6-8,10,13,24,26-33,36-37H2,1-5H3,(H,68,77)(H,69,78)(H,70,80)(H,71,76);9-21,23,31-32,36,42,47,49,51,53,70,72H,6-8,22,24-30,33-34H2,1-5H3,(H,65,74)(H,66,75)(H,67,76)(H,68,78)(H,69,73);12-14,17-26,29,32-33,40,45,48,50,52,68,70H,6-11,15-16,27-28,30-31H2,1-5H3,(H,64,73)(H,65,74)(H,66,76)(H,67,72)/t39-,45+,50-,53-,55+,57+,64+;36-,42+,47-,49-,51+,53+,61+;33-,40+,45-,48-,50+,52+,59+/m000/s1.
What are the key properties of CID 167706394?
CID 167706394 has a molecular weight of 3484.74 g/mol, XLogP of 29.56, 58 rotatable bonds, 19 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167706394 is sourced from PubChem (CID 167706394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).