(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

C56H81ClN12O5S2 — CID 175904932

IUPAC(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
SMILESCc1ncsc1-c1ccc(CCNC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@H](NC(=O)CCCCCCCCCCN2CCN(CC(=O)Nc3cccc(Sc4ncc(N5CCC(C)(N)CC5)nc4N)c3Cl)CC2)C(C)(C)C)cc1
InChIInChI=1S/C56H81ClN12O5S2/c1-38-49(75-37-62-38)40-20-18-39(19-21-40)22-25-60-52(73)43-33-41(70)35-69(43)54(74)50(55(2,3)4)65-46(71)17-12-10-8-6-7-9-11-13-26-66-29-31-67(32-30-66)36-47(72)63-42-15-14-16-44(48(42)57)76-53-51(58)64-45(34-61-53)68-27-23-56(5,59)24-28-68/h14-16,18-21,34,37,41,43,50,70H,6-13,17,22-33,35-36,59H2,1-5H3,(H2,58,64)(H,60,73)(H,63,72)(H,65,71)/t41-,43+,50-/m0/s1
InChIKeyNPOSVZWNUXGPOS-LYHBPVOVSA-N
MW1101.93 g/mol
LogP7.53
Rot. Bonds24

About (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

(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 (PubChem CID 175904932) has the molecular formula C56H81ClN12O5S2 and a molecular weight of 1101.93 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID175904932
Molecular FormulaC56H81ClN12O5S2
Molecular Weight1101.93 g/mol
Exact Mass1100.56
IUPAC Name(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
SMILESCc1ncsc1-c1ccc(CCNC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@H](NC(=O)CCCCCCCCCCN2CCN(CC(=O)Nc3cccc(Sc4ncc(N5CCC(C)(N)CC5)nc4N)c3Cl)CC2)C(C)(C)C)cc1
InChIInChI=1S/C56H81ClN12O5S2/c1-38-49(75-37-62-38)40-20-18-39(19-21-40)22-25-60-52(73)43-33-41(70)35-69(43)54(74)50(55(2,3)4)65-46(71)17-12-10-8-6-7-9-11-13-26-66-29-31-67(32-30-66)36-47(72)63-42-15-14-16-44(48(42)57)76-53-51(58)64-45(34-61-53)68-27-23-56(5,59)24-28-68/h14-16,18-21,34,37,41,43,50,70H,6-13,17,22-33,35-36,59H2,1-5H3,(H2,58,64)(H,60,73)(H,63,72)(H,65,71)/t41-,43+,50-/m0/s1
InChIKeyNPOSVZWNUXGPOS-LYHBPVOVSA-N
XLogP7.53
TPSA228.27 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001101.93
LogP ≤ 57.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
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-[(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
tert-butyl 4-[11-[[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]-11-oxoundecyl]piperazine-1-carboxylate
CID 175162242
(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[2-[3-[4-[2-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloroanilino]-2-oxoethyl]piperidin-1-yl]propoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 167464917
N-[[2-[4-[4-[2-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloroanilino]-2-oxoethyl]piperidin-1-yl]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 176826718
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-[4-[4-[4-[4-[(2-aminophenyl)carbamoyl]anilino]-4-oxobutyl]piperazin-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 166627899
tert-butyl N-[[1-[5-[2-chloro-3-[[3-[4-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethyl]piperazin-1-yl]-3-oxopropanoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate
CID 167465025
N-[[2-[2-[1-[3-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloroanilino]-3-oxopropyl]piperidin-4-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 176826685
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ncsc1-c1ccc(CCNC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@H](NC(=O)CCCCCCCCCCN2CCN(CC(=O)Nc3cccc(Sc4ncc(N5CCC(C)(N)CC5)nc4N)c3Cl)CC2)C(C)(C)C)cc1.
What is the InChIKey of (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?
The InChIKey is NPOSVZWNUXGPOS-LYHBPVOVSA-N. The full InChI is InChI=1S/C56H81ClN12O5S2/c1-38-49(75-37-62-38)40-20-18-39(19-21-40)22-25-60-52(73)43-33-41(70)35-69(43)54(74)50(55(2,3)4)65-46(71)17-12-10-8-6-7-9-11-13-26-66-29-31-67(32-30-66)36-47(72)63-42-15-14-16-44(48(42)57)76-53-51(58)64-45(34-61-53)68-27-23-56(5,59)24-28-68/h14-16,18-21,34,37,41,43,50,70H,6-13,17,22-33,35-36,59H2,1-5H3,(H2,58,64)(H,60,73)(H,63,72)(H,65,71)/t41-,43+,50-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1101.93 g/mol, XLogP of 7.53, 24 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 175904932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).