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

C42H48FN5O9S — CID 45271107

IUPAC4-[[[(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
SMILESCC(C)[C@H](NC(=O)CCC(O)(Cc1ccccc1)C(=O)Nc1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C42H48FN5O9S/c1-26(2)37(39(51)44-25-29-11-13-31(14-12-29)40(52)53)47-36(49)19-20-42(55,24-28-9-7-6-8-10-28)41(54)46-34-21-32(22-35(23-34)48(4)58(5,56)57)38(50)45-27(3)30-15-17-33(43)18-16-30/h6-18,21-23,26-27,37,55H,19-20,24-25H2,1-5H3,(H,44,51)(H,45,50)(H,46,54)(H,47,49)(H,52,53)/t27-,37+,42?/m1/s1
InChIKeyAWVUSGVXGSCEMQ-ZFHGVCKOSA-N
MW817.94 g/mol
LogP4.56
Rot. Bonds18

About 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

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 (PubChem CID 45271107) has the molecular formula C42H48FN5O9S and a molecular weight of 817.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[[(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
PubChem CID45271107
Molecular FormulaC42H48FN5O9S
Molecular Weight817.94 g/mol
Exact Mass817.32
IUPAC Name4-[[[(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
SMILESCC(C)[C@H](NC(=O)CCC(O)(Cc1ccccc1)C(=O)Nc1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C42H48FN5O9S/c1-26(2)37(39(51)44-25-29-11-13-31(14-12-29)40(52)53)47-36(49)19-20-42(55,24-28-9-7-6-8-10-28)41(54)46-34-21-32(22-35(23-34)48(4)58(5,56)57)38(50)45-27(3)30-15-17-33(43)18-16-30/h6-18,21-23,26-27,37,55H,19-20,24-25H2,1-5H3,(H,44,51)(H,45,50)(H,46,54)(H,47,49)(H,52,53)/t27-,37+,42?/m1/s1
InChIKeyAWVUSGVXGSCEMQ-ZFHGVCKOSA-N
XLogP4.56
TPSA211.31 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.94
LogP ≤ 54.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 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 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
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-[[(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
3-[[(2-amino-2-methyl-3-phenylpropyl)amino]methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide
CID 11398387
3-[(2-amino-2-benzyl-3-phenylpropoxy)methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide
CID 11490373
[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]phenyl]methyl 2-amino-2-benzyl-3-hydroxypropanoate
CID 46881696
3-[(2-amino-2-benzylbutoxy)methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide
CID 11203538
3-[(2-amino-2-benzylpentoxy)methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide
CID 58856341
3-[[(2R)-2-amino-3-phenylpropoxy]methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide
CID 46881613
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
(2-amino-3-phenylpropyl) 3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoate
CID 11466674
[(2R)-2-[5-[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]azanium
CID 23647397

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)[C@H](NC(=O)CCC(O)(Cc1ccccc1)C(=O)Nc1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 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?
The InChIKey is AWVUSGVXGSCEMQ-ZFHGVCKOSA-N. The full InChI is InChI=1S/C42H48FN5O9S/c1-26(2)37(39(51)44-25-29-11-13-31(14-12-29)40(52)53)47-36(49)19-20-42(55,24-28-9-7-6-8-10-28)41(54)46-34-21-32(22-35(23-34)48(4)58(5,56)57)38(50)45-27(3)30-15-17-33(43)18-16-30/h6-18,21-23,26-27,37,55H,19-20,24-25H2,1-5H3,(H,44,51)(H,45,50)(H,46,54)(H,47,49)(H,52,53)/t27-,37+,42?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 817.94 g/mol, XLogP of 4.56, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 45271107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).