3-[[4-[1-[(9S)-9-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-10,10-dimethyl-7-oxoundecanoyl]piperidin-4-yl]phenyl]methyl]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide

C57H76N10O7S — CID 161269019

IUPAC3-[[4-[1-[(9S)-9-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-10,10-dimethyl-7-oxoundecanoyl]piperidin-4-yl]phenyl]methyl]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
SMILESCc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCCCCC(=O)N2CCC(c3ccc(Cc4nc(N5CCC[C@@H](N6CCN(C)C6=O)C5)cnc4C(N)=O)cc3)CC2)C(C)(C)C)cc1
InChIInChI=1S/C57H76N10O7S/c1-36(39-18-20-42(21-19-39)52-37(2)60-35-75-52)61-54(72)48-31-45(69)34-67(48)55(73)46(57(3,4)5)30-44(68)12-8-7-9-13-50(70)64-25-22-41(23-26-64)40-16-14-38(15-17-40)29-47-51(53(58)71)59-32-49(62-47)65-24-10-11-43(33-65)66-28-27-63(6)56(66)74/h14-21,32,35-36,41,43,45-46,48,69H,7-13,22-31,33-34H2,1-6H3,(H2,58,71)(H,61,72)/t36-,43+,45+,46+,48-/m0/s1
InChIKeyVDOIFUUJQJVUGT-AQHIORJRSA-N
MW1045.36 g/mol
LogP7.05
Rot. Bonds19

About 3-[[4-[1-[(9S)-9-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-10,10-dimethyl-7-oxoundecanoyl]piperidin-4-yl]phenyl]methyl]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide

3-[[4-[1-[(9S)-9-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-10,10-dimethyl-7-oxoundecanoyl]piperidin-4-yl]phenyl]methyl]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide (PubChem CID 161269019) has the molecular formula C57H76N10O7S and a molecular weight of 1045.36 g/mol. Its IUPAC name is 3-[[4-[1-[(9S)-9-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-10,10-dimethyl-7-oxoundecanoyl]piperidin-4-yl]phenyl]methyl]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[[4-[1-[(9S)-9-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-10,10-dimethyl-7-oxoundecanoyl]piperidin-4-yl]phenyl]methyl]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
PubChem CID161269019
Molecular FormulaC57H76N10O7S
Molecular Weight1045.36 g/mol
Exact Mass1044.56
IUPAC Name3-[[4-[1-[(9S)-9-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-10,10-dimethyl-7-oxoundecanoyl]piperidin-4-yl]phenyl]methyl]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
SMILESCc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCCCCC(=O)N2CCC(c3ccc(Cc4nc(N5CCC[C@@H](N6CCN(C)C6=O)C5)cnc4C(N)=O)cc3)CC2)C(C)(C)C)cc1
InChIInChI=1S/C57H76N10O7S/c1-36(39-18-20-42(21-19-39)52-37(2)60-35-75-52)61-54(72)48-31-45(69)34-67(48)55(73)46(57(3,4)5)30-44(68)12-8-7-9-13-50(70)64-25-22-41(23-26-64)40-16-14-38(15-17-40)29-47-51(53(58)71)59-32-49(62-47)65-24-10-11-43(33-65)66-28-27-63(6)56(66)74/h14-21,32,35-36,41,43,45-46,48,69H,7-13,22-31,33-34H2,1-6H3,(H2,58,71)(H,61,72)/t36-,43+,45+,46+,48-/m0/s1
InChIKeyVDOIFUUJQJVUGT-AQHIORJRSA-N
XLogP7.05
TPSA215.57 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001045.36
LogP ≤ 57.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[[4-[1-[(9S)-9-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-10,10-dimethyl-7-oxoundecanoyl]piperidin-4-yl]phenyl]methyl]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[(9S)-9-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-10,10-dimethyl-7-oxoundecanoyl]piperidin-4-yl]phenyl]methyl]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?
The IUPAC name of 3-[[4-[1-[(9S)-9-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-10,10-dimethyl-7-oxoundecanoyl]piperidin-4-yl]phenyl]methyl]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide (CID 161269019) is 3-[[4-[1-[(9S)-9-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-10,10-dimethyl-7-oxoundecanoyl]piperidin-4-yl]phenyl]methyl]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-[[4-[1-[(9S)-9-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-10,10-dimethyl-7-oxoundecanoyl]piperidin-4-yl]phenyl]methyl]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3-[[4-[1-[(9S)-9-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-10,10-dimethyl-7-oxoundecanoyl]piperidin-4-yl]phenyl]methyl]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCCCCC(=O)N2CCC(c3ccc(Cc4nc(N5CCC[C@@H](N6CCN(C)C6=O)C5)cnc4C(N)=O)cc3)CC2)C(C)(C)C)cc1.
What is the InChIKey of 3-[[4-[1-[(9S)-9-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-10,10-dimethyl-7-oxoundecanoyl]piperidin-4-yl]phenyl]methyl]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?
The InChIKey is VDOIFUUJQJVUGT-AQHIORJRSA-N. The full InChI is InChI=1S/C57H76N10O7S/c1-36(39-18-20-42(21-19-39)52-37(2)60-35-75-52)61-54(72)48-31-45(69)34-67(48)55(73)46(57(3,4)5)30-44(68)12-8-7-9-13-50(70)64-25-22-41(23-26-64)40-16-14-38(15-17-40)29-47-51(53(58)71)59-32-49(62-47)65-24-10-11-43(33-65)66-28-27-63(6)56(66)74/h14-21,32,35-36,41,43,45-46,48,69H,7-13,22-31,33-34H2,1-6H3,(H2,58,71)(H,61,72)/t36-,43+,45+,46+,48-/m0/s1.
What are the key properties of 3-[[4-[1-[(9S)-9-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-10,10-dimethyl-7-oxoundecanoyl]piperidin-4-yl]phenyl]methyl]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?
3-[[4-[1-[(9S)-9-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-10,10-dimethyl-7-oxoundecanoyl]piperidin-4-yl]phenyl]methyl]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 1045.36 g/mol, XLogP of 7.05, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[(9S)-9-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-10,10-dimethyl-7-oxoundecanoyl]piperidin-4-yl]phenyl]methyl]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 161269019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).