(2S,4R)-1-[(2S)-2-[[8-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C51H64F5N9O5S — CID 162747620

IUPAC(2S,4R)-1-[(2S)-2-[[8-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-8-oxooctanoyl]amino]-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)CCCCCCC(=O)N2CCC(c3cc(Nc4cc(C(F)(F)F)ccn4)nc(N4CCC(F)(F)C4)c3)CC2)C(C)(C)C)cc1
InChIInChI=1S/C51H64F5N9O5S/c1-31(33-12-14-35(15-13-33)45-32(2)58-30-71-45)59-47(69)39-27-38(66)28-65(39)48(70)46(49(3,4)5)62-43(67)10-8-6-7-9-11-44(68)63-21-17-34(18-22-63)36-24-41(60-40-26-37(16-20-57-40)51(54,55)56)61-42(25-36)64-23-19-50(52,53)29-64/h12-16,20,24-26,30-31,34,38-39,46,66H,6-11,17-19,21-23,27-29H2,1-5H3,(H,59,69)(H,62,67)(H,57,60,61)/t31-,38+,39-,46+/m0/s1
InChIKeyLHPBGQFOGUYXEQ-VBISFVHESA-N
MW1010.19 g/mol
LogP8.93
Rot. Bonds17

About (2S,4R)-1-[(2S)-2-[[8-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-8-oxooctanoyl]amino]-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-[[8-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 162747620) has the molecular formula C51H64F5N9O5S and a molecular weight of 1010.19 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[8-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-8-oxooctanoyl]amino]-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-[[8-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID162747620
Molecular FormulaC51H64F5N9O5S
Molecular Weight1010.19 g/mol
Exact Mass1009.47
IUPAC Name(2S,4R)-1-[(2S)-2-[[8-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-8-oxooctanoyl]amino]-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)CCCCCCC(=O)N2CCC(c3cc(Nc4cc(C(F)(F)F)ccn4)nc(N4CCC(F)(F)C4)c3)CC2)C(C)(C)C)cc1
InChIInChI=1S/C51H64F5N9O5S/c1-31(33-12-14-35(15-13-33)45-32(2)58-30-71-45)59-47(69)39-27-38(66)28-65(39)48(70)46(49(3,4)5)62-43(67)10-8-6-7-9-11-44(68)63-21-17-34(18-22-63)36-24-41(60-40-26-37(16-20-57-40)51(54,55)56)61-42(25-36)64-23-19-50(52,53)29-64/h12-16,20,24-26,30-31,34,38-39,46,66H,6-11,17-19,21-23,27-29H2,1-5H3,(H,59,69)(H,62,67)(H,57,60,61)/t31-,38+,39-,46+/m0/s1
InChIKeyLHPBGQFOGUYXEQ-VBISFVHESA-N
XLogP8.93
TPSA172.99 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001010.19
LogP ≤ 58.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-[(2S)-2-[[8-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-8-oxooctanoyl]amino]-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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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[8-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-8-oxooctanoyl]amino]-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-[[8-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 162747620) is (2S,4R)-1-[(2S)-2-[[8-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-8-oxooctanoyl]amino]-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-[[8-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-8-oxooctanoyl]amino]-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-[[8-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-8-oxooctanoyl]amino]-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)CCCCCCC(=O)N2CCC(c3cc(Nc4cc(C(F)(F)F)ccn4)nc(N4CCC(F)(F)C4)c3)CC2)C(C)(C)C)cc1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[[8-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is LHPBGQFOGUYXEQ-VBISFVHESA-N. The full InChI is InChI=1S/C51H64F5N9O5S/c1-31(33-12-14-35(15-13-33)45-32(2)58-30-71-45)59-47(69)39-27-38(66)28-65(39)48(70)46(49(3,4)5)62-43(67)10-8-6-7-9-11-44(68)63-21-17-34(18-22-63)36-24-41(60-40-26-37(16-20-57-40)51(54,55)56)61-42(25-36)64-23-19-50(52,53)29-64/h12-16,20,24-26,30-31,34,38-39,46,66H,6-11,17-19,21-23,27-29H2,1-5H3,(H,59,69)(H,62,67)(H,57,60,61)/t31-,38+,39-,46+/m0/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[[8-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-8-oxooctanoyl]amino]-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-[[8-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-8-oxooctanoyl]amino]-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 1010.19 g/mol, XLogP of 8.93, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[[8-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-8-oxooctanoyl]amino]-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 162747620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).