(2S,4R)-1-[(2S)-2-[[2-[2-[4-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-[2-(oxan-2-yl)pyrazol-3-yl]anilino]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C48H55ClF2N8O8S — CID 155139008

IUPAC(2S,4R)-1-[(2S)-2-[[2-[2-[4-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-[2-(oxan-2-yl)pyrazol-3-yl]anilino]ethoxy]acetyl]amino]-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)COCCNc2ccc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2ccnn2C2CCCCO2)C(C)(C)C)cc1
InChIInChI=1S/C48H55ClF2N8O8S/c1-29-42(68-28-54-29)31-10-8-30(9-11-31)25-53-45(63)39-24-34(60)26-58(39)46(64)43(47(2,3)4)57-40(61)27-65-22-20-52-37-17-12-32(44(62)56-33-13-15-35(16-14-33)67-48(49,50)51)23-36(37)38-18-19-55-59(38)41-7-5-6-21-66-41/h8-19,23,28,34,39,41,43,52,60H,5-7,20-22,24-27H2,1-4H3,(H,53,63)(H,56,62)(H,57,61)/t34-,39+,41?,43-/m1/s1
InChIKeyGKTJMOUHWMPGKC-KOAIUONOSA-N
MW977.53 g/mol
LogP7.34
Rot. Bonds18

About (2S,4R)-1-[(2S)-2-[[2-[2-[4-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-[2-(oxan-2-yl)pyrazol-3-yl]anilino]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[2-[2-[4-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-[2-(oxan-2-yl)pyrazol-3-yl]anilino]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 155139008) has the molecular formula C48H55ClF2N8O8S and a molecular weight of 977.53 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[2-[4-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-[2-(oxan-2-yl)pyrazol-3-yl]anilino]ethoxy]acetyl]amino]-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-[[2-[2-[4-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-[2-(oxan-2-yl)pyrazol-3-yl]anilino]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID155139008
Molecular FormulaC48H55ClF2N8O8S
Molecular Weight977.53 g/mol
Exact Mass976.35
IUPAC Name(2S,4R)-1-[(2S)-2-[[2-[2-[4-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-[2-(oxan-2-yl)pyrazol-3-yl]anilino]ethoxy]acetyl]amino]-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)COCCNc2ccc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2ccnn2C2CCCCO2)C(C)(C)C)cc1
InChIInChI=1S/C48H55ClF2N8O8S/c1-29-42(68-28-54-29)31-10-8-30(9-11-31)25-53-45(63)39-24-34(60)26-58(39)46(64)43(47(2,3)4)57-40(61)27-65-22-20-52-37-17-12-32(44(62)56-33-13-15-35(16-14-33)67-48(49,50)51)23-36(37)38-18-19-55-59(38)41-7-5-6-21-66-41/h8-19,23,28,34,39,41,43,52,60H,5-7,20-22,24-27H2,1-4H3,(H,53,63)(H,56,62)(H,57,61)/t34-,39+,41?,43-/m1/s1
InChIKeyGKTJMOUHWMPGKC-KOAIUONOSA-N
XLogP7.34
TPSA198.27 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500977.53
LogP ≤ 57.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[2-[4-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-[2-(oxan-2-yl)pyrazol-3-yl]anilino]ethoxy]acetyl]amino]-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-[[2-[2-[4-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-[2-(oxan-2-yl)pyrazol-3-yl]anilino]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 155139008) is (2S,4R)-1-[(2S)-2-[[2-[2-[4-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-[2-(oxan-2-yl)pyrazol-3-yl]anilino]ethoxy]acetyl]amino]-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-[[2-[2-[4-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-[2-(oxan-2-yl)pyrazol-3-yl]anilino]ethoxy]acetyl]amino]-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-[[2-[2-[4-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-[2-(oxan-2-yl)pyrazol-3-yl]anilino]ethoxy]acetyl]amino]-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)COCCNc2ccc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2ccnn2C2CCCCO2)C(C)(C)C)cc1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[2-[4-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-[2-(oxan-2-yl)pyrazol-3-yl]anilino]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is GKTJMOUHWMPGKC-KOAIUONOSA-N. The full InChI is InChI=1S/C48H55ClF2N8O8S/c1-29-42(68-28-54-29)31-10-8-30(9-11-31)25-53-45(63)39-24-34(60)26-58(39)46(64)43(47(2,3)4)57-40(61)27-65-22-20-52-37-17-12-32(44(62)56-33-13-15-35(16-14-33)67-48(49,50)51)23-36(37)38-18-19-55-59(38)41-7-5-6-21-66-41/h8-19,23,28,34,39,41,43,52,60H,5-7,20-22,24-27H2,1-4H3,(H,53,63)(H,56,62)(H,57,61)/t34-,39+,41?,43-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[2-[4-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-[2-(oxan-2-yl)pyrazol-3-yl]anilino]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[[2-[2-[4-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-[2-(oxan-2-yl)pyrazol-3-yl]anilino]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 977.53 g/mol, XLogP of 7.34, 18 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[[2-[2-[4-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-[2-(oxan-2-yl)pyrazol-3-yl]anilino]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155139008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).