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

C53H68F2N14O6S — CID 162747622

IUPAC(2S,4R)-1-[(2S)-2-[[2-[[4-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]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)C(CCCN=C(N)N)NC(=O)CCC(=O)N2CCC(c3cc(Nc4cc(C#N)ccn4)nc(N4CCC(F)(F)C4)c3)CC2)C(C)(C)C)cc1
InChIInChI=1S/C53H68F2N14O6S/c1-31(34-8-10-36(11-9-34)46-32(2)61-30-76-46)62-49(74)40-26-38(70)28-69(40)50(75)47(52(3,4)5)66-48(73)39(7-6-18-60-51(57)58)63-44(71)12-13-45(72)67-20-15-35(16-21-67)37-24-42(64-41-23-33(27-56)14-19-59-41)65-43(25-37)68-22-17-53(54,55)29-68/h8-11,14,19,23-25,30-31,35,38-40,47,70H,6-7,12-13,15-18,20-22,26,28-29H2,1-5H3,(H,62,74)(H,63,71)(H,66,73)(H4,57,58,60)(H,59,64,65)/t31-,38+,39?,40-,47+/m0/s1
InChIKeyFUFSZVHAWFVAHQ-DXNPAZEXSA-N
MW1067.28 g/mol
LogP4.76
Rot. Bonds19

About (2S,4R)-1-[(2S)-2-[[2-[[4-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]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-[[2-[[4-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 162747622) has the molecular formula C53H68F2N14O6S and a molecular weight of 1067.28 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[[4-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]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-[[2-[[4-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID162747622
Molecular FormulaC53H68F2N14O6S
Molecular Weight1067.28 g/mol
Exact Mass1066.51
IUPAC Name(2S,4R)-1-[(2S)-2-[[2-[[4-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]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)C(CCCN=C(N)N)NC(=O)CCC(=O)N2CCC(c3cc(Nc4cc(C#N)ccn4)nc(N4CCC(F)(F)C4)c3)CC2)C(C)(C)C)cc1
InChIInChI=1S/C53H68F2N14O6S/c1-31(34-8-10-36(11-9-34)46-32(2)61-30-76-46)62-49(74)40-26-38(70)28-69(40)50(75)47(52(3,4)5)66-48(73)39(7-6-18-60-51(57)58)63-44(71)12-13-45(72)67-20-15-35(16-21-67)37-24-42(64-41-23-33(27-56)14-19-59-41)65-43(25-37)68-22-17-53(54,55)29-68/h8-11,14,19,23-25,30-31,35,38-40,47,70H,6-7,12-13,15-18,20-22,26,28-29H2,1-5H3,(H,62,74)(H,63,71)(H,66,73)(H4,57,58,60)(H,59,64,65)/t31-,38+,39?,40-,47+/m0/s1
InChIKeyFUFSZVHAWFVAHQ-DXNPAZEXSA-N
XLogP4.76
TPSA290.28 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001067.28
LogP ≤ 54.76
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S,4R)-1-[(2S)-2-[[2-[[4-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]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-[[2-[[4-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]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-[[2-[[4-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 162747622) is (2S,4R)-1-[(2S)-2-[[2-[[4-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]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-[[2-[[4-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]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-[[2-[[4-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]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)C(CCCN=C(N)N)NC(=O)CCC(=O)N2CCC(c3cc(Nc4cc(C#N)ccn4)nc(N4CCC(F)(F)C4)c3)CC2)C(C)(C)C)cc1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[[4-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]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 FUFSZVHAWFVAHQ-DXNPAZEXSA-N. The full InChI is InChI=1S/C53H68F2N14O6S/c1-31(34-8-10-36(11-9-34)46-32(2)61-30-76-46)62-49(74)40-26-38(70)28-69(40)50(75)47(52(3,4)5)66-48(73)39(7-6-18-60-51(57)58)63-44(71)12-13-45(72)67-20-15-35(16-21-67)37-24-42(64-41-23-33(27-56)14-19-59-41)65-43(25-37)68-22-17-53(54,55)29-68/h8-11,14,19,23-25,30-31,35,38-40,47,70H,6-7,12-13,15-18,20-22,26,28-29H2,1-5H3,(H,62,74)(H,63,71)(H,66,73)(H4,57,58,60)(H,59,64,65)/t31-,38+,39?,40-,47+/m0/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[[4-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]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-[[2-[[4-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]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 1067.28 g/mol, XLogP of 4.76, 19 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[[2-[[4-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]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 162747622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).