(2S,4R)-1-[(2S)-2-[6-[[12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanoyl]amino]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C60H78FN9O8S — CID 162652109

IUPAC(2S,4R)-1-[(2S)-2-[6-[[12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanoyl]amino]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCNC(=O)CCCCCCCCCCC(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)C(C)(C)C)cc1
InChIInChI=1S/C60H78FN9O8S/c1-40-54(79-39-64-40)43-26-23-41(24-27-43)37-63-57(76)50-36-44(71)38-70(50)59(78)55(60(2,3)4)65-52(73)21-13-11-17-29-62-51(72)20-12-9-7-5-6-8-10-14-22-53(74)68-30-32-69(33-31-68)58(77)47-34-42(25-28-48(47)61)35-49-45-18-15-16-19-46(45)56(75)67-66-49/h15-16,18-19,23-28,34,39,44,50,55,71H,5-14,17,20-22,29-33,35-38H2,1-4H3,(H,62,72)(H,63,76)(H,65,73)(H,67,75)/t44-,50+,55-/m1/s1
InChIKeyBLRXMETYTMSLHB-SJZQNCIOSA-N
MW1104.40 g/mol
LogP7.76
Rot. Bonds26

About (2S,4R)-1-[(2S)-2-[6-[[12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanoyl]amino]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[6-[[12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanoyl]amino]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 162652109) has the molecular formula C60H78FN9O8S and a molecular weight of 1104.40 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[6-[[12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanoyl]amino]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[6-[[12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanoyl]amino]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID162652109
Molecular FormulaC60H78FN9O8S
Molecular Weight1104.40 g/mol
Exact Mass1103.57
IUPAC Name(2S,4R)-1-[(2S)-2-[6-[[12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanoyl]amino]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCNC(=O)CCCCCCCCCCC(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)C(C)(C)C)cc1
InChIInChI=1S/C60H78FN9O8S/c1-40-54(79-39-64-40)43-26-23-41(24-27-43)37-63-57(76)50-36-44(71)38-70(50)59(78)55(60(2,3)4)65-52(73)21-13-11-17-29-62-51(72)20-12-9-7-5-6-8-10-14-22-53(74)68-30-32-69(33-31-68)58(77)47-34-42(25-28-48(47)61)35-49-45-18-15-16-19-46(45)56(75)67-66-49/h15-16,18-19,23-28,34,39,44,50,55,71H,5-14,17,20-22,29-33,35-38H2,1-4H3,(H,62,72)(H,63,76)(H,65,73)(H,67,75)/t44-,50+,55-/m1/s1
InChIKeyBLRXMETYTMSLHB-SJZQNCIOSA-N
XLogP7.76
TPSA227.10 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001104.40
LogP ≤ 57.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-[(2S)-2-[6-[[12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanoyl]amino]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[6-[[12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanoyl]amino]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-[6-[[12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanoyl]amino]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 162652109) is (2S,4R)-1-[(2S)-2-[6-[[12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanoyl]amino]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-[6-[[12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanoyl]amino]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[6-[[12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanoyl]amino]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCNC(=O)CCCCCCCCCCC(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)C(C)(C)C)cc1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[6-[[12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanoyl]amino]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is BLRXMETYTMSLHB-SJZQNCIOSA-N. The full InChI is InChI=1S/C60H78FN9O8S/c1-40-54(79-39-64-40)43-26-23-41(24-27-43)37-63-57(76)50-36-44(71)38-70(50)59(78)55(60(2,3)4)65-52(73)21-13-11-17-29-62-51(72)20-12-9-7-5-6-8-10-14-22-53(74)68-30-32-69(33-31-68)58(77)47-34-42(25-28-48(47)61)35-49-45-18-15-16-19-46(45)56(75)67-66-49/h15-16,18-19,23-28,34,39,44,50,55,71H,5-14,17,20-22,29-33,35-38H2,1-4H3,(H,62,72)(H,63,76)(H,65,73)(H,67,75)/t44-,50+,55-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[6-[[12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanoyl]amino]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[6-[[12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanoyl]amino]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1104.40 g/mol, XLogP of 7.76, 26 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[6-[[12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanoyl]amino]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 162652109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).