2-[2-[[(2S)-1-[[(2S)-1-[2-[3-[(2-ethoxy-2-oxoethyl)amino]phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]benzoic acid

C36H42F2N4O7 — CID 507723

IUPAC2-[2-[[(2S)-1-[[(2S)-1-[2-[3-[(2-ethoxy-2-oxoethyl)amino]phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]benzoic acid
SMILESCCOC(=O)CNc1cccc(CCNC(=O)[C@H](CC(F)F)NC(=O)[C@H](CC(C)C)NC(=O)c2ccccc2-c2ccccc2C(=O)O)c1
InChIInChI=1S/C36H42F2N4O7/c1-4-49-32(43)21-40-24-11-9-10-23(19-24)16-17-39-34(45)30(20-31(37)38)42-35(46)29(18-22(2)3)41-33(44)27-14-7-5-12-25(27)26-13-6-8-15-28(26)36(47)48/h5-15,19,22,29-31,40H,4,16-18,20-21H2,1-3H3,(H,39,45)(H,41,44)(H,42,46)(H,47,48)/t29-,30-/m0/s1
InChIKeyQBRZXLBIPWPXQY-KYJUHHDHSA-N
MW680.75 g/mol
LogP4.67
Rot. Bonds18

About 2-[2-[[(2S)-1-[[(2S)-1-[2-[3-[(2-ethoxy-2-oxoethyl)amino]phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]benzoic acid

2-[2-[[(2S)-1-[[(2S)-1-[2-[3-[(2-ethoxy-2-oxoethyl)amino]phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]benzoic acid (PubChem CID 507723) has the molecular formula C36H42F2N4O7 and a molecular weight of 680.75 g/mol. Its IUPAC name is 2-[2-[[(2S)-1-[[(2S)-1-[2-[3-[(2-ethoxy-2-oxoethyl)amino]phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[[(2S)-1-[[(2S)-1-[2-[3-[(2-ethoxy-2-oxoethyl)amino]phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]benzoic acid
PubChem CID507723
Molecular FormulaC36H42F2N4O7
Molecular Weight680.75 g/mol
Exact Mass680.30
IUPAC Name2-[2-[[(2S)-1-[[(2S)-1-[2-[3-[(2-ethoxy-2-oxoethyl)amino]phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]benzoic acid
SMILESCCOC(=O)CNc1cccc(CCNC(=O)[C@H](CC(F)F)NC(=O)[C@H](CC(C)C)NC(=O)c2ccccc2-c2ccccc2C(=O)O)c1
InChIInChI=1S/C36H42F2N4O7/c1-4-49-32(43)21-40-24-11-9-10-23(19-24)16-17-39-34(45)30(20-31(37)38)42-35(46)29(18-22(2)3)41-33(44)27-14-7-5-12-25(27)26-13-6-8-15-28(26)36(47)48/h5-15,19,22,29-31,40H,4,16-18,20-21H2,1-3H3,(H,39,45)(H,41,44)(H,42,46)(H,47,48)/t29-,30-/m0/s1
InChIKeyQBRZXLBIPWPXQY-KYJUHHDHSA-N
XLogP4.67
TPSA162.93 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.75
LogP ≤ 54.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-[2-[[(2S)-1-[[(2S)-1-[2-[3-[(2-ethoxy-2-oxoethyl)amino]phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

2'-({3-[(2-Methylpropyl)carbamoyl]phenyl}carbamoyl)biphenyl-2-carboxylic acid
CID 3353161
H-Dap(oxalo)(oxalo)-Val-Leu-bAla(2R-OH,3S-Bn)-3Abz-OH
CID 6918739
3-[(R)-2-Cyano-2-((S)-2-phenylamino-3-m-tolyl-propionylamino)-ethoxymethyl]-benzoic acid
CID 9825355
5-[(R)-2-Cyano-2-((S)-2-phenylamino-3-m-tolyl-propionylamino)-ethoxymethyl]-2-fluoro-benzoic acid
CID 9891108
2-[2-[(3-carbamoylphenyl)carbamoyl]-4-(methylamino)phenyl]-5-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]benzoic acid
CID 44421837
5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-[2-[(3-carbamoylphenyl)carbamoyl]-4-(methylamino)phenyl]benzoic acid
CID 44421845
3-[2,2-Difluoro-4-({(S)-1-[(S)-3-methyl-2-(3-phenyl-propionylamino)-butyryl]-pyrrolidine-2-carbonyl}-amino)-3-oxo-5-phenyl-pentanoylamino]-benzoic acid
CID 10259109
5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-[2-[[4-(aminomethyl)phenyl]carbamoyl]-4-(methylamino)phenyl]benzoic acid
CID 16066741
H-Dap(CO2H)(CO2H)-Val-Leu-bAla(2R-OH,3S-Bn)-3Abz-OH
CID 44285533
4-[(R)-2-Cyano-2-((S)-2-phenylamino-3-m-tolyl-propionylamino)-ethoxymethyl]-benzoic acid
CID 44353986
3-[[(2R)-2-cyano-2-[[(2S)-2-(3-methoxycarbonylanilino)-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]benzoic acid
CID 44354015
3-[(R)-2-Cyano-2-((S)-3-phenyl-2-phenylamino-propionylamino)-ethoxymethyl]-benzoic acid
CID 44354016

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2S)-1-[[(2S)-1-[2-[3-[(2-ethoxy-2-oxoethyl)amino]phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]benzoic acid?
The IUPAC name of 2-[2-[[(2S)-1-[[(2S)-1-[2-[3-[(2-ethoxy-2-oxoethyl)amino]phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]benzoic acid (CID 507723) is 2-[2-[[(2S)-1-[[(2S)-1-[2-[3-[(2-ethoxy-2-oxoethyl)amino]phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[2-[[(2S)-1-[[(2S)-1-[2-[3-[(2-ethoxy-2-oxoethyl)amino]phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]benzoic acid?
The canonical SMILES for 2-[2-[[(2S)-1-[[(2S)-1-[2-[3-[(2-ethoxy-2-oxoethyl)amino]phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]benzoic acid is CCOC(=O)CNc1cccc(CCNC(=O)[C@H](CC(F)F)NC(=O)[C@H](CC(C)C)NC(=O)c2ccccc2-c2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[2-[[(2S)-1-[[(2S)-1-[2-[3-[(2-ethoxy-2-oxoethyl)amino]phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]benzoic acid?
The InChIKey is QBRZXLBIPWPXQY-KYJUHHDHSA-N. The full InChI is InChI=1S/C36H42F2N4O7/c1-4-49-32(43)21-40-24-11-9-10-23(19-24)16-17-39-34(45)30(20-31(37)38)42-35(46)29(18-22(2)3)41-33(44)27-14-7-5-12-25(27)26-13-6-8-15-28(26)36(47)48/h5-15,19,22,29-31,40H,4,16-18,20-21H2,1-3H3,(H,39,45)(H,41,44)(H,42,46)(H,47,48)/t29-,30-/m0/s1.
What are the key properties of 2-[2-[[(2S)-1-[[(2S)-1-[2-[3-[(2-ethoxy-2-oxoethyl)amino]phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]benzoic acid?
2-[2-[[(2S)-1-[[(2S)-1-[2-[3-[(2-ethoxy-2-oxoethyl)amino]phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]benzoic acid has a molecular weight of 680.75 g/mol, XLogP of 4.67, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2S)-1-[[(2S)-1-[2-[3-[(2-ethoxy-2-oxoethyl)amino]phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]benzoic acid is sourced from PubChem (CID 507723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).