CID 163793750

C35H42AlF2N5O6S — CID 163793750

IUPAC—
SMILESCOC(=O)CC(S[Al])C(=O)N/C=C/NC(=O)[C@@H](N)CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C35H43F2N5O6S.Al/c1-35(2,3)32(28-16-23(25-17-24(36)10-11-26(25)37)20-41(28)19-22-8-6-5-7-9-22)42(30(44)21-43)15-12-27(38)33(46)39-13-14-40-34(47)29(49)18-31(45)48-4;/h5-11,13-14,16-17,20,27,29,32,43,49H,12,15,18-19,21,38H2,1-4H3,(H,39,46)(H,40,47);/q;+1/p-1/b14-13+;/t27-,29?,32-;/m0./s1
InChIKeyVYRKFLFKBJIJTD-QFELBRSSSA-M
MW725.80 g/mol
LogP3.56
Rot. Bonds16

About CID 163793750

CID 163793750 (PubChem CID 163793750) has the molecular formula C35H42AlF2N5O6S and a molecular weight of 725.80 g/mol.

Molecular Properties

Compound NameCID 163793750
PubChem CID163793750
Molecular FormulaC35H42AlF2N5O6S
Molecular Weight725.80 g/mol
Exact Mass725.26
IUPAC Name—
SMILESCOC(=O)CC(S[Al])C(=O)N/C=C/NC(=O)[C@@H](N)CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C35H43F2N5O6S.Al/c1-35(2,3)32(28-16-23(25-17-24(36)10-11-26(25)37)20-41(28)19-22-8-6-5-7-9-22)42(30(44)21-43)15-12-27(38)33(46)39-13-14-40-34(47)29(49)18-31(45)48-4;/h5-11,13-14,16-17,20,27,29,32,43,49H,12,15,18-19,21,38H2,1-4H3,(H,39,46)(H,40,47);/q;+1/p-1/b14-13+;/t27-,29?,32-;/m0./s1
InChIKeyVYRKFLFKBJIJTD-QFELBRSSSA-M
XLogP3.56
TPSA155.99 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500725.80
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

2-amino-N-[2-[(2-aminoacetyl)amino]ethyl]-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanamide
CID 145101070
(2R)-2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]pentanedioic acid
CID 130469316
methyl 4-[[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]amino]-2-bromo-4-oxobutanoate
CID 121428775
(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-(4-oxohexyl)butanamide
CID 159908565
ditert-butyl (2S)-2-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioate
CID 130454276
4-amino-5-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-5-oxopentanoic acid;ethane;ethyl(methoxy)phosphane
CID 145216510
dibenzyl (2S)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[(2S)-2-(deuterioamino)propanoyl]pentanedioate
CID 156697932
(2S)-4-amino-2-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-4-oxobutanoic acid
CID 135177403
2-[3-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid
CID 130469491
tert-butyl (4R)-8-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooctanoate
CID 159980377
(2R,6S)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-6-[(2-bromoacetyl)amino]-5-oxooctanedioic acid
CID 161049282
(2S)-2-amino-15-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-8,12-dioxopentadecanoic acid
CID 161087133

Frequently Asked Questions

What is the IUPAC name of CID 163793750?
The IUPAC name of CID 163793750 (CID 163793750) is not available.
What is the SMILES notation for CID 163793750?
The canonical SMILES for CID 163793750 is COC(=O)CC(S[Al])C(=O)N/C=C/NC(=O)[C@@H](N)CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C.
What is the InChIKey of CID 163793750?
The InChIKey is VYRKFLFKBJIJTD-QFELBRSSSA-M. The full InChI is InChI=1S/C35H43F2N5O6S.Al/c1-35(2,3)32(28-16-23(25-17-24(36)10-11-26(25)37)20-41(28)19-22-8-6-5-7-9-22)42(30(44)21-43)15-12-27(38)33(46)39-13-14-40-34(47)29(49)18-31(45)48-4;/h5-11,13-14,16-17,20,27,29,32,43,49H,12,15,18-19,21,38H2,1-4H3,(H,39,46)(H,40,47);/q;+1/p-1/b14-13+;/t27-,29?,32-;/m0./s1.
What are the key properties of CID 163793750?
CID 163793750 has a molecular weight of 725.80 g/mol, XLogP of 3.56, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163793750 is sourced from PubChem (CID 163793750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).