4-[[[(2S)-2-[[(3S,4S)-5-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-[methyl(methylsulfonyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid

C42H47F2N5O10S — CID 16725331

IUPAC4-[[[(2S)-2-[[(3S,4S)-5-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-[methyl(methylsulfonyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid
SMILESCC(C)[C@H](NC(=O)C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C42H47F2N5O10S/c1-24(2)38(41(54)45-22-26-11-13-28(14-12-26)42(55)56)48-37(51)21-36(50)35(23-59-34-19-31(43)18-32(44)20-34)47-40(53)30-15-29(16-33(17-30)49(4)60(5,57)58)39(52)46-25(3)27-9-7-6-8-10-27/h6-20,24-25,35-36,38,50H,21-23H2,1-5H3,(H,45,54)(H,46,52)(H,47,53)(H,48,51)(H,55,56)/t25-,35+,36+,38+/m1/s1
InChIKeyAHDGDEFMZAFTKB-UUXVCSEFSA-N
MW851.93 g/mol
LogP3.94
Rot. Bonds19

About 4-[[[(2S)-2-[[(3S,4S)-5-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-[methyl(methylsulfonyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid

4-[[[(2S)-2-[[(3S,4S)-5-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-[methyl(methylsulfonyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid (PubChem CID 16725331) has the molecular formula C42H47F2N5O10S and a molecular weight of 851.93 g/mol. Its IUPAC name is 4-[[[(2S)-2-[[(3S,4S)-5-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-[methyl(methylsulfonyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(2S)-2-[[(3S,4S)-5-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-[methyl(methylsulfonyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid
PubChem CID16725331
Molecular FormulaC42H47F2N5O10S
Molecular Weight851.93 g/mol
Exact Mass851.30
IUPAC Name4-[[[(2S)-2-[[(3S,4S)-5-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-[methyl(methylsulfonyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid
SMILESCC(C)[C@H](NC(=O)C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C42H47F2N5O10S/c1-24(2)38(41(54)45-22-26-11-13-28(14-12-26)42(55)56)48-37(51)21-36(50)35(23-59-34-19-31(43)18-32(44)20-34)47-40(53)30-15-29(16-33(17-30)49(4)60(5,57)58)39(52)46-25(3)27-9-7-6-8-10-27/h6-20,24-25,35-36,38,50H,21-23H2,1-5H3,(H,45,54)(H,46,52)(H,47,53)(H,48,51)(H,55,56)/t25-,35+,36+,38+/m1/s1
InChIKeyAHDGDEFMZAFTKB-UUXVCSEFSA-N
XLogP3.94
TPSA220.54 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.93
LogP ≤ 53.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 4-[[[(2S)-2-[[(3S,4S)-5-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-[methyl(methylsulfonyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S)-2-[[(3S,4S)-5-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-[methyl(methylsulfonyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[(2S)-2-[[(3S,4S)-5-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-[methyl(methylsulfonyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid (CID 16725331) is 4-[[[(2S)-2-[[(3S,4S)-5-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-[methyl(methylsulfonyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(2S)-2-[[(3S,4S)-5-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-[methyl(methylsulfonyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(2S)-2-[[(3S,4S)-5-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-[methyl(methylsulfonyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid is CC(C)[C@H](NC(=O)C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[(2S)-2-[[(3S,4S)-5-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-[methyl(methylsulfonyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid?
The InChIKey is AHDGDEFMZAFTKB-UUXVCSEFSA-N. The full InChI is InChI=1S/C42H47F2N5O10S/c1-24(2)38(41(54)45-22-26-11-13-28(14-12-26)42(55)56)48-37(51)21-36(50)35(23-59-34-19-31(43)18-32(44)20-34)47-40(53)30-15-29(16-33(17-30)49(4)60(5,57)58)39(52)46-25(3)27-9-7-6-8-10-27/h6-20,24-25,35-36,38,50H,21-23H2,1-5H3,(H,45,54)(H,46,52)(H,47,53)(H,48,51)(H,55,56)/t25-,35+,36+,38+/m1/s1.
What are the key properties of 4-[[[(2S)-2-[[(3S,4S)-5-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-[methyl(methylsulfonyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid?
4-[[[(2S)-2-[[(3S,4S)-5-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-[methyl(methylsulfonyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid has a molecular weight of 851.93 g/mol, XLogP of 3.94, 19 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2S)-2-[[(3S,4S)-5-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-[methyl(methylsulfonyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 16725331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).