(2S,4R)-1-[2-[4-[4-[3-[3-(butanoylamino)-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C50H53F2N7O7S — CID 135147110

IUPAC(2S,4R)-1-[2-[4-[4-[3-[3-(butanoylamino)-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCCCC(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(OCCCC(=O)NC(C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)cc4)cc23)c1F
InChIInChI=1S/C50H53F2N7O7S/c1-6-8-40(61)57-38-19-18-37(51)42(43(38)52)44(63)36-25-54-47-35(36)21-32(24-53-47)30-14-16-34(17-15-30)66-20-7-9-41(62)58-46(50(3,4)5)49(65)59-26-33(60)22-39(59)48(64)55-23-29-10-12-31(13-11-29)45-28(2)56-27-67-45/h10-19,21,24-25,27,33,39,46,60H,6-9,20,22-23,26H2,1-5H3,(H,53,54)(H,55,64)(H,57,61)(H,58,62)/t33-,39+,46?/m1/s1
InChIKeyWGPPLUAGNZMWBS-AELHOQKRSA-N
MW934.08 g/mol
LogP7.88
Rot. Bonds17

About (2S,4R)-1-[2-[4-[4-[3-[3-(butanoylamino)-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[4-[4-[3-[3-(butanoylamino)-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 135147110) has the molecular formula C50H53F2N7O7S and a molecular weight of 934.08 g/mol. Its IUPAC name is (2S,4R)-1-[2-[4-[4-[3-[3-(butanoylamino)-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]butanoylamino]-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-[2-[4-[4-[3-[3-(butanoylamino)-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID135147110
Molecular FormulaC50H53F2N7O7S
Molecular Weight934.08 g/mol
Exact Mass933.37
IUPAC Name(2S,4R)-1-[2-[4-[4-[3-[3-(butanoylamino)-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCCCC(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(OCCCC(=O)NC(C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)cc4)cc23)c1F
InChIInChI=1S/C50H53F2N7O7S/c1-6-8-40(61)57-38-19-18-37(51)42(43(38)52)44(63)36-25-54-47-35(36)21-32(24-53-47)30-14-16-34(17-15-30)66-20-7-9-41(62)58-46(50(3,4)5)49(65)59-26-33(60)22-39(59)48(64)55-23-29-10-12-31(13-11-29)45-28(2)56-27-67-45/h10-19,21,24-25,27,33,39,46,60H,6-9,20,22-23,26H2,1-5H3,(H,53,54)(H,55,64)(H,57,61)(H,58,62)/t33-,39+,46?/m1/s1
InChIKeyWGPPLUAGNZMWBS-AELHOQKRSA-N
XLogP7.88
TPSA195.71 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.08
LogP ≤ 57.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

CID 168288066
CID 168288066
CID 135146990
CID 135146990
CID 168269125
CID 168269125
CID 168275130
CID 168275130
CID 168296616
CID 168296616
CID 168297803
CID 168297803
CID 168274596
CID 168274596
CID 164560531
CID 164560531
CID 166642572
CID 166642572
CID 171430294
CID 171430294
CID 177657858
CID 177657858
CID 176734435
CID 176734435

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[4-[4-[3-[3-(butanoylamino)-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]butanoylamino]-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-[2-[4-[4-[3-[3-(butanoylamino)-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 135147110) is (2S,4R)-1-[2-[4-[4-[3-[3-(butanoylamino)-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]butanoylamino]-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-[2-[4-[4-[3-[3-(butanoylamino)-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]butanoylamino]-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-[2-[4-[4-[3-[3-(butanoylamino)-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CCCC(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(OCCCC(=O)NC(C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)cc4)cc23)c1F.
What is the InChIKey of (2S,4R)-1-[2-[4-[4-[3-[3-(butanoylamino)-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is WGPPLUAGNZMWBS-AELHOQKRSA-N. The full InChI is InChI=1S/C50H53F2N7O7S/c1-6-8-40(61)57-38-19-18-37(51)42(43(38)52)44(63)36-25-54-47-35(36)21-32(24-53-47)30-14-16-34(17-15-30)66-20-7-9-41(62)58-46(50(3,4)5)49(65)59-26-33(60)22-39(59)48(64)55-23-29-10-12-31(13-11-29)45-28(2)56-27-67-45/h10-19,21,24-25,27,33,39,46,60H,6-9,20,22-23,26H2,1-5H3,(H,53,54)(H,55,64)(H,57,61)(H,58,62)/t33-,39+,46?/m1/s1.
What are the key properties of (2S,4R)-1-[2-[4-[4-[3-[3-(butanoylamino)-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[4-[4-[3-[3-(butanoylamino)-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 934.08 g/mol, XLogP of 7.88, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[4-[4-[3-[3-(butanoylamino)-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 135147110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).