5-[4-[2-[3-[2-[[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]acetyl]amino]ethoxy]propanoylamino]ethyl-methylcarbamoyl]-3-hydroxyphenyl]-1,2-oxazole-3-carboxamide

C47H58FN9O12S — CID 167445790

IUPAC5-[4-[2-[3-[2-[[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]acetyl]amino]ethoxy]propanoylamino]ethyl-methylcarbamoyl]-3-hydroxyphenyl]-1,2-oxazole-3-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(OCC(=O)NCCOCCC(=O)NCCN(C)C(=O)c2ccc(-c3cc(C(N)=O)no3)cc2O)c1
InChIInChI=1S/C47H58FN9O12S/c1-26-39(70-25-53-26)28-6-7-29(22-52-42(63)33-20-30(58)23-57(33)44(65)40(46(2,3)4)54-45(66)47(48)11-12-47)35(19-28)68-24-38(61)51-14-17-67-16-10-37(60)50-13-15-56(5)43(64)31-9-8-27(18-34(31)59)36-21-32(41(49)62)55-69-36/h6-9,18-19,21,25,30,33,40,58-59H,10-17,20,22-24H2,1-5H3,(H2,49,62)(H,50,60)(H,51,61)(H,52,63)(H,54,66)/t30-,33+,40-/m1/s1
InChIKeyKAUNAIZKGRQOCR-HPJFRGFHSA-N
MW992.10 g/mol
LogP1.98
Rot. Bonds22

About 5-[4-[2-[3-[2-[[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]acetyl]amino]ethoxy]propanoylamino]ethyl-methylcarbamoyl]-3-hydroxyphenyl]-1,2-oxazole-3-carboxamide

5-[4-[2-[3-[2-[[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]acetyl]amino]ethoxy]propanoylamino]ethyl-methylcarbamoyl]-3-hydroxyphenyl]-1,2-oxazole-3-carboxamide (PubChem CID 167445790) has the molecular formula C47H58FN9O12S and a molecular weight of 992.10 g/mol. Its IUPAC name is 5-[4-[2-[3-[2-[[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]acetyl]amino]ethoxy]propanoylamino]ethyl-methylcarbamoyl]-3-hydroxyphenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-[4-[2-[3-[2-[[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]acetyl]amino]ethoxy]propanoylamino]ethyl-methylcarbamoyl]-3-hydroxyphenyl]-1,2-oxazole-3-carboxamide
PubChem CID167445790
Molecular FormulaC47H58FN9O12S
Molecular Weight992.10 g/mol
Exact Mass991.39
IUPAC Name5-[4-[2-[3-[2-[[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]acetyl]amino]ethoxy]propanoylamino]ethyl-methylcarbamoyl]-3-hydroxyphenyl]-1,2-oxazole-3-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(OCC(=O)NCCOCCC(=O)NCCN(C)C(=O)c2ccc(-c3cc(C(N)=O)no3)cc2O)c1
InChIInChI=1S/C47H58FN9O12S/c1-26-39(70-25-53-26)28-6-7-29(22-52-42(63)33-20-30(58)23-57(33)44(65)40(46(2,3)4)54-45(66)47(48)11-12-47)35(19-28)68-24-38(61)51-14-17-67-16-10-37(60)50-13-15-56(5)43(64)31-9-8-27(18-34(31)59)36-21-32(41(49)62)55-69-36/h6-9,18-19,21,25,30,33,40,58-59H,10-17,20,22-24H2,1-5H3,(H2,49,62)(H,50,60)(H,51,61)(H,52,63)(H,54,66)/t30-,33+,40-/m1/s1
InChIKeyKAUNAIZKGRQOCR-HPJFRGFHSA-N
XLogP1.98
TPSA297.95 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500992.10
LogP ≤ 51.98
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 5-[4-[2-[3-[2-[[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]acetyl]amino]ethoxy]propanoylamino]ethyl-methylcarbamoyl]-3-hydroxyphenyl]-1,2-oxazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[3-[2-[[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]acetyl]amino]ethoxy]propanoylamino]ethyl-methylcarbamoyl]-3-hydroxyphenyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-[4-[2-[3-[2-[[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]acetyl]amino]ethoxy]propanoylamino]ethyl-methylcarbamoyl]-3-hydroxyphenyl]-1,2-oxazole-3-carboxamide (CID 167445790) is 5-[4-[2-[3-[2-[[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]acetyl]amino]ethoxy]propanoylamino]ethyl-methylcarbamoyl]-3-hydroxyphenyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-[4-[2-[3-[2-[[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]acetyl]amino]ethoxy]propanoylamino]ethyl-methylcarbamoyl]-3-hydroxyphenyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-[4-[2-[3-[2-[[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]acetyl]amino]ethoxy]propanoylamino]ethyl-methylcarbamoyl]-3-hydroxyphenyl]-1,2-oxazole-3-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(OCC(=O)NCCOCCC(=O)NCCN(C)C(=O)c2ccc(-c3cc(C(N)=O)no3)cc2O)c1.
What is the InChIKey of 5-[4-[2-[3-[2-[[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]acetyl]amino]ethoxy]propanoylamino]ethyl-methylcarbamoyl]-3-hydroxyphenyl]-1,2-oxazole-3-carboxamide?
The InChIKey is KAUNAIZKGRQOCR-HPJFRGFHSA-N. The full InChI is InChI=1S/C47H58FN9O12S/c1-26-39(70-25-53-26)28-6-7-29(22-52-42(63)33-20-30(58)23-57(33)44(65)40(46(2,3)4)54-45(66)47(48)11-12-47)35(19-28)68-24-38(61)51-14-17-67-16-10-37(60)50-13-15-56(5)43(64)31-9-8-27(18-34(31)59)36-21-32(41(49)62)55-69-36/h6-9,18-19,21,25,30,33,40,58-59H,10-17,20,22-24H2,1-5H3,(H2,49,62)(H,50,60)(H,51,61)(H,52,63)(H,54,66)/t30-,33+,40-/m1/s1.
What are the key properties of 5-[4-[2-[3-[2-[[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]acetyl]amino]ethoxy]propanoylamino]ethyl-methylcarbamoyl]-3-hydroxyphenyl]-1,2-oxazole-3-carboxamide?
5-[4-[2-[3-[2-[[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]acetyl]amino]ethoxy]propanoylamino]ethyl-methylcarbamoyl]-3-hydroxyphenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 992.10 g/mol, XLogP of 1.98, 22 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[3-[2-[[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]acetyl]amino]ethoxy]propanoylamino]ethyl-methylcarbamoyl]-3-hydroxyphenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 167445790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).