(2S,4R)-1-[(2S)-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 135147109

IUPAC(2S,4R)-1-[(2S)-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)N[C@H](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-JTKDPNSNSA-N
MW934.08 g/mol
LogP7.88
Rot. Bonds17

About (2S,4R)-1-[(2S)-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-[(2S)-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 135147109) has the molecular formula C50H53F2N7O7S and a molecular weight of 934.08 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-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-[(2S)-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 CID135147109
Molecular FormulaC50H53F2N7O7S
Molecular Weight934.08 g/mol
Exact Mass933.37
IUPAC Name(2S,4R)-1-[(2S)-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)N[C@H](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-JTKDPNSNSA-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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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-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-[(2S)-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 135147109) is (2S,4R)-1-[(2S)-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-[(2S)-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-[(2S)-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)N[C@H](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-[(2S)-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-JTKDPNSNSA-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-[(2S)-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-[(2S)-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-[(2S)-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 135147109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).