1-[(2S)-2-[[7-[4-[[3-amino-2-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]prop-2-enylidene]amino]piperidin-1-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C56H68F2N10O6S — CID 163451993

IUPAC1-[(2S)-2-[[7-[4-[[3-amino-2-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]prop-2-enylidene]amino]piperidin-1-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)[C@@H](NC(=O)CCCCCC(=O)N2CCC(/N=C/C(=CN)c3cnc4cccc(-c5cc(F)c(CN6CCOCC6)c(F)c5)c4n3)CC2)C(C)(C)C)cc1
InChIInChI=1S/C56H68F2N10O6S/c1-35-52(75-34-63-35)37-15-13-36(14-16-37)29-62-54(72)48-27-41(69)32-68(48)55(73)53(56(2,3)4)65-49(70)11-6-5-7-12-50(71)67-19-17-40(18-20-67)60-30-39(28-59)47-31-61-46-10-8-9-42(51(46)64-47)38-25-44(57)43(45(58)26-38)33-66-21-23-74-24-22-66/h8-10,13-16,25-26,28,30-31,34,40-41,48,53,69H,5-7,11-12,17-24,27,29,32-33,59H2,1-4H3,(H,62,72)(H,65,70)/b39-28?,60-30+/t41?,48?,53-/m1/s1
InChIKeyNTJNBTAQFNNNJJ-PRKBPMTOSA-N
MW1047.29 g/mol
LogP6.96
Rot. Bonds18

About 1-[(2S)-2-[[7-[4-[[3-amino-2-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]prop-2-enylidene]amino]piperidin-1-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

1-[(2S)-2-[[7-[4-[[3-amino-2-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]prop-2-enylidene]amino]piperidin-1-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 163451993) has the molecular formula C56H68F2N10O6S and a molecular weight of 1047.29 g/mol. Its IUPAC name is 1-[(2S)-2-[[7-[4-[[3-amino-2-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]prop-2-enylidene]amino]piperidin-1-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(2S)-2-[[7-[4-[[3-amino-2-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]prop-2-enylidene]amino]piperidin-1-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID163451993
Molecular FormulaC56H68F2N10O6S
Molecular Weight1047.29 g/mol
Exact Mass1046.50
IUPAC Name1-[(2S)-2-[[7-[4-[[3-amino-2-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]prop-2-enylidene]amino]piperidin-1-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)[C@@H](NC(=O)CCCCCC(=O)N2CCC(/N=C/C(=CN)c3cnc4cccc(-c5cc(F)c(CN6CCOCC6)c(F)c5)c4n3)CC2)C(C)(C)C)cc1
InChIInChI=1S/C56H68F2N10O6S/c1-35-52(75-34-63-35)37-15-13-36(14-16-37)29-62-54(72)48-27-41(69)32-68(48)55(73)53(56(2,3)4)65-49(70)11-6-5-7-12-50(71)67-19-17-40(18-20-67)60-30-39(28-59)47-31-61-46-10-8-9-42(51(46)64-47)38-25-44(57)43(45(58)26-38)33-66-21-23-74-24-22-66/h8-10,13-16,25-26,28,30-31,34,40-41,48,53,69H,5-7,11-12,17-24,27,29,32-33,59H2,1-4H3,(H,62,72)(H,65,70)/b39-28?,60-30+/t41?,48?,53-/m1/s1
InChIKeyNTJNBTAQFNNNJJ-PRKBPMTOSA-N
XLogP6.96
TPSA208.57 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001047.29
LogP ≤ 56.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[(2S)-2-[[7-[4-[[3-amino-2-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]prop-2-enylidene]amino]piperidin-1-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S,4R)-1-[(2S)-2-[[5-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-5-oxopentanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 162512476
(2S,4R)-1-[(2S)-2-[[4-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 162512401
(2S,4R)-1-[(2S)-2-[3-[3-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-3-oxopropoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 162512409
(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 162512471
(2S,4R)-1-[(2S)-2-[[8-(4-benzhydrylpiperazin-1-yl)-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 172815526
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
(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
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
(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
(2S,4R)-1-[(2S)-2-[6-[4-(aminomethyl)piperidin-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 170976196

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[[7-[4-[[3-amino-2-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]prop-2-enylidene]amino]piperidin-1-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[(2S)-2-[[7-[4-[[3-amino-2-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]prop-2-enylidene]amino]piperidin-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 163451993) is 1-[(2S)-2-[[7-[4-[[3-amino-2-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]prop-2-enylidene]amino]piperidin-1-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(2S)-2-[[7-[4-[[3-amino-2-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]prop-2-enylidene]amino]piperidin-1-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(2S)-2-[[7-[4-[[3-amino-2-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]prop-2-enylidene]amino]piperidin-1-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)[C@@H](NC(=O)CCCCCC(=O)N2CCC(/N=C/C(=CN)c3cnc4cccc(-c5cc(F)c(CN6CCOCC6)c(F)c5)c4n3)CC2)C(C)(C)C)cc1.
What is the InChIKey of 1-[(2S)-2-[[7-[4-[[3-amino-2-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]prop-2-enylidene]amino]piperidin-1-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is NTJNBTAQFNNNJJ-PRKBPMTOSA-N. The full InChI is InChI=1S/C56H68F2N10O6S/c1-35-52(75-34-63-35)37-15-13-36(14-16-37)29-62-54(72)48-27-41(69)32-68(48)55(73)53(56(2,3)4)65-49(70)11-6-5-7-12-50(71)67-19-17-40(18-20-67)60-30-39(28-59)47-31-61-46-10-8-9-42(51(46)64-47)38-25-44(57)43(45(58)26-38)33-66-21-23-74-24-22-66/h8-10,13-16,25-26,28,30-31,34,40-41,48,53,69H,5-7,11-12,17-24,27,29,32-33,59H2,1-4H3,(H,62,72)(H,65,70)/b39-28?,60-30+/t41?,48?,53-/m1/s1.
What are the key properties of 1-[(2S)-2-[[7-[4-[[3-amino-2-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]prop-2-enylidene]amino]piperidin-1-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
1-[(2S)-2-[[7-[4-[[3-amino-2-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]prop-2-enylidene]amino]piperidin-1-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1047.29 g/mol, XLogP of 6.96, 18 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[[7-[4-[[3-amino-2-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]prop-2-enylidene]amino]piperidin-1-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163451993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).