(2S,4R)-1-[(2S)-2-[11-[4-[6-[1-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)piperidin-4-yl]hexanoyl]piperazin-1-yl]undecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C60H87Cl2N11O5S2 — CID 172872320

IUPAC(2S,4R)-1-[(2S)-2-[11-[4-[6-[1-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)piperidin-4-yl]hexanoyl]piperazin-1-yl]undecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCN2CCN(C(=O)CCCCCC3(CN)CCN(c4cnc(Sc5cccc(Cl)c5Cl)c(N)n4)CC3)CC2)C(C)(C)C)cc1
InChIInChI=1S/C60H87Cl2N11O5S2/c1-41(43-22-24-44(25-23-43)53-42(2)66-40-79-53)67-56(77)47-36-45(74)38-73(47)58(78)54(59(3,4)5)69-50(75)20-13-10-8-6-7-9-11-16-29-70-32-34-72(35-33-70)51(76)21-14-12-15-26-60(39-63)27-30-71(31-28-60)49-37-65-57(55(64)68-49)80-48-19-17-18-46(61)52(48)62/h17-19,22-25,37,40-41,45,47,54,74H,6-16,20-21,26-36,38-39,63H2,1-5H3,(H2,64,68)(H,67,77)(H,69,75)/t41-,45+,47-,54+/m0/s1
InChIKeyYPLUBKCTOWDEPK-OZNLGIHXSA-N
MW1177.47 g/mol
LogP10.47
Rot. Bonds27

About (2S,4R)-1-[(2S)-2-[11-[4-[6-[1-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)piperidin-4-yl]hexanoyl]piperazin-1-yl]undecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[11-[4-[6-[1-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)piperidin-4-yl]hexanoyl]piperazin-1-yl]undecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 172872320) has the molecular formula C60H87Cl2N11O5S2 and a molecular weight of 1177.47 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[11-[4-[6-[1-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)piperidin-4-yl]hexanoyl]piperazin-1-yl]undecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[11-[4-[6-[1-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)piperidin-4-yl]hexanoyl]piperazin-1-yl]undecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID172872320
Molecular FormulaC60H87Cl2N11O5S2
Molecular Weight1177.47 g/mol
Exact Mass1175.57
IUPAC Name(2S,4R)-1-[(2S)-2-[11-[4-[6-[1-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)piperidin-4-yl]hexanoyl]piperazin-1-yl]undecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCN2CCN(C(=O)CCCCCC3(CN)CCN(c4cnc(Sc5cccc(Cl)c5Cl)c(N)n4)CC3)CC2)C(C)(C)C)cc1
InChIInChI=1S/C60H87Cl2N11O5S2/c1-41(43-22-24-44(25-23-43)53-42(2)66-40-79-53)67-56(77)47-36-45(74)38-73(47)58(78)54(59(3,4)5)69-50(75)20-13-10-8-6-7-9-11-16-29-70-32-34-72(35-33-70)51(76)21-14-12-15-26-60(39-63)27-30-71(31-28-60)49-37-65-57(55(64)68-49)80-48-19-17-18-46(61)52(48)62/h17-19,22-25,37,40-41,45,47,54,74H,6-16,20-21,26-36,38-39,63H2,1-5H3,(H2,64,68)(H,67,77)(H,69,75)/t41-,45+,47-,54+/m0/s1
InChIKeyYPLUBKCTOWDEPK-OZNLGIHXSA-N
XLogP10.47
TPSA216.24 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001177.47
LogP ≤ 510.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-[(2S)-2-[11-[4-[6-[1-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)piperidin-4-yl]hexanoyl]piperazin-1-yl]undecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

1-[2-[12-[6-[1-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)piperidin-4-yl]hexanoylamino]dodecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 172875504
(2S,4R)-1-[2-[9-[4-[4-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chloroanilino]-4-oxobutanoyl]piperazin-1-yl]nonanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 174242081
(2R,4S)-1-[(2R)-2-[11-[4-[2-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chloroanilino]-2-oxoethyl]piperazin-1-yl]undecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 175904932
(2S,4R)-1-[(2S)-2-[[(E)-4-[6-[8-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-8-oxooctyl]-2,6-diazaspiro[3.3]heptan-2-yl]-4-oxobut-2-enoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 172514069
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
(2S,4R)-4-hydroxy-1-[2-(6-hydroxyhexanoylamino)-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 170330058
1-[2-[[7-[2-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 172873417
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-[3,3-dimethyl-2-(12-oxododecanoylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 170429765
(2S,4R)-1-[(2S)-2-[5-(ethylamino)pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 177009467
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-(methylamino)butanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 167520233

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[11-[4-[6-[1-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)piperidin-4-yl]hexanoyl]piperazin-1-yl]undecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-[11-[4-[6-[1-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)piperidin-4-yl]hexanoyl]piperazin-1-yl]undecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 172872320) is (2S,4R)-1-[(2S)-2-[11-[4-[6-[1-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)piperidin-4-yl]hexanoyl]piperazin-1-yl]undecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-[11-[4-[6-[1-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)piperidin-4-yl]hexanoyl]piperazin-1-yl]undecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[11-[4-[6-[1-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)piperidin-4-yl]hexanoyl]piperazin-1-yl]undecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCN2CCN(C(=O)CCCCCC3(CN)CCN(c4cnc(Sc5cccc(Cl)c5Cl)c(N)n4)CC3)CC2)C(C)(C)C)cc1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[11-[4-[6-[1-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)piperidin-4-yl]hexanoyl]piperazin-1-yl]undecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is YPLUBKCTOWDEPK-OZNLGIHXSA-N. The full InChI is InChI=1S/C60H87Cl2N11O5S2/c1-41(43-22-24-44(25-23-43)53-42(2)66-40-79-53)67-56(77)47-36-45(74)38-73(47)58(78)54(59(3,4)5)69-50(75)20-13-10-8-6-7-9-11-16-29-70-32-34-72(35-33-70)51(76)21-14-12-15-26-60(39-63)27-30-71(31-28-60)49-37-65-57(55(64)68-49)80-48-19-17-18-46(61)52(48)62/h17-19,22-25,37,40-41,45,47,54,74H,6-16,20-21,26-36,38-39,63H2,1-5H3,(H2,64,68)(H,67,77)(H,69,75)/t41-,45+,47-,54+/m0/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[11-[4-[6-[1-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)piperidin-4-yl]hexanoyl]piperazin-1-yl]undecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[11-[4-[6-[1-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)piperidin-4-yl]hexanoyl]piperazin-1-yl]undecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1177.47 g/mol, XLogP of 10.47, 27 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[11-[4-[6-[1-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-4-(aminomethyl)piperidin-4-yl]hexanoyl]piperazin-1-yl]undecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 172872320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).