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

C33H38F2N4O9S — CID 44588649

IUPAC4-[[[(2S)-2-[[(3S,4S)-5-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-[methyl(methylsulfonyl)amino]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)c1cccc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C33H38F2N4O9S/c1-19(2)30(32(43)36-17-20-8-10-21(11-9-20)33(44)45)38-29(41)16-28(40)27(18-48-26-14-23(34)13-24(35)15-26)37-31(42)22-6-5-7-25(12-22)39(3)49(4,46)47/h5-15,19,27-28,30,40H,16-18H2,1-4H3,(H,36,43)(H,37,42)(H,38,41)(H,44,45)/t27-,28-,30-/m0/s1
InChIKeyORHDRAHRSJWSKU-XEVVZDEMSA-N
MW704.75 g/mol
LogP2.44
Rot. Bonds16

About 4-[[[(2S)-2-[[(3S,4S)-5-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-[methyl(methylsulfonyl)amino]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]benzoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid (PubChem CID 44588649) has the molecular formula C33H38F2N4O9S and a molecular weight of 704.75 g/mol. Its IUPAC name is 4-[[[(2S)-2-[[(3S,4S)-5-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-[methyl(methylsulfonyl)amino]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]benzoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid
PubChem CID44588649
Molecular FormulaC33H38F2N4O9S
Molecular Weight704.75 g/mol
Exact Mass704.23
IUPAC Name4-[[[(2S)-2-[[(3S,4S)-5-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-[methyl(methylsulfonyl)amino]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)c1cccc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C33H38F2N4O9S/c1-19(2)30(32(43)36-17-20-8-10-21(11-9-20)33(44)45)38-29(41)16-28(40)27(18-48-26-14-23(34)13-24(35)15-26)37-31(42)22-6-5-7-25(12-22)39(3)49(4,46)47/h5-15,19,27-28,30,40H,16-18H2,1-4H3,(H,36,43)(H,37,42)(H,38,41)(H,44,45)/t27-,28-,30-/m0/s1
InChIKeyORHDRAHRSJWSKU-XEVVZDEMSA-N
XLogP2.44
TPSA191.44 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.75
LogP ≤ 52.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

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Related Compounds

3-N-[(2S,3S)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-(3,5-difluorophenoxy)-3-hydroxy-5-oxopentan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 44588646
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]benzoic acid
CID 44588647
4-[[[(2S)-2-[[(3S,4S)-4-[[3-[benzylsulfonyl(methyl)amino]benzoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid
CID 11342951
N-[(3S,4S)-1-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]-3-[benzylsulfonyl(methyl)amino]benzamide
CID 11787097
3-N-[(2S,3S,5R)-1-[(3,5-difluorophenyl)methoxy]-6-[[(2S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-methyl-6-oxohexan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 46881101
4-[[[(2S)-2-[[4-benzyl-5-[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]anilino]-4-hydroxy-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid
CID 45271107
5-amino-N-[1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-6-(3,5-difluorophenoxy)-2-methylhexanamide
CID 145485010
3-N-[(2S,3S,5R)-1-(3,5-difluorophenoxy)-3-hydroxy-5-methoxy-6-[(4-methoxyphenyl)methoxy]hexan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 45112336
3-[methyl(methylsulfonyl)amino]-N-[1-(4-methylphenoxy)propan-2-yl]benzamide
CID 132656604
N-[(2S)-3-methylbutan-2-yl]-3-[methyl(methylsulfonyl)amino]benzamide
CID 100571722
4-[[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[(2-hydroxy-2-naphthalen-1-ylacetyl)amino]-5-(4-methylphenyl)pentanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid
CID 11763610
3-[methyl(methylsulfonyl)amino]-N-[(2R)-pentan-2-yl]benzamide
CID 95119363

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]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]benzoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid (CID 44588649) is 4-[[[(2S)-2-[[(3S,4S)-5-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-[methyl(methylsulfonyl)amino]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]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]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)c1cccc(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]benzoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid?
The InChIKey is ORHDRAHRSJWSKU-XEVVZDEMSA-N. The full InChI is InChI=1S/C33H38F2N4O9S/c1-19(2)30(32(43)36-17-20-8-10-21(11-9-20)33(44)45)38-29(41)16-28(40)27(18-48-26-14-23(34)13-24(35)15-26)37-31(42)22-6-5-7-25(12-22)39(3)49(4,46)47/h5-15,19,27-28,30,40H,16-18H2,1-4H3,(H,36,43)(H,37,42)(H,38,41)(H,44,45)/t27-,28-,30-/m0/s1.
What are the key properties of 4-[[[(2S)-2-[[(3S,4S)-5-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-[methyl(methylsulfonyl)amino]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]benzoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid has a molecular weight of 704.75 g/mol, XLogP of 2.44, 16 rotatable bonds, 5 hydrogen bond donors, and 8 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]benzoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 44588649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).