4-[2-[[2-[[(2S)-3-[(2S)-2-[[(1S)-1-carboxy-2-methylpropyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoic acid

C33H47F2N5O8 — CID 59833121

IUPAC4-[2-[[2-[[(2S)-3-[(2S)-2-[[(1S)-1-carboxy-2-methylpropyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoic acid
SMILESCC(C)[C@H](NC(=O)N[C@H](C(=O)N1CC2C([C@H]1C(=O)NC(CC(F)F)C(=O)NCCc1ccc(C(=O)O)cc1)C2(C)C)C(C)(C)C)C(=O)O
InChIInChI=1S/C33H47F2N5O8/c1-16(2)23(30(46)47)38-31(48)39-25(32(3,4)5)28(43)40-15-19-22(33(19,6)7)24(40)27(42)37-20(14-21(34)35)26(41)36-13-12-17-8-10-18(11-9-17)29(44)45/h8-11,16,19-25H,12-15H2,1-7H3,(H,36,41)(H,37,42)(H,44,45)(H,46,47)(H2,38,39,48)/t19?,20?,22?,23-,24-,25+/m0/s1
InChIKeyALJTUBMOZQTYFK-PCLWAZFISA-N
MW679.76 g/mol
LogP2.49
Rot. Bonds14

About 4-[2-[[2-[[(2S)-3-[(2S)-2-[[(1S)-1-carboxy-2-methylpropyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoic acid

4-[2-[[2-[[(2S)-3-[(2S)-2-[[(1S)-1-carboxy-2-methylpropyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoic acid (PubChem CID 59833121) has the molecular formula C33H47F2N5O8 and a molecular weight of 679.76 g/mol. Its IUPAC name is 4-[2-[[2-[[(2S)-3-[(2S)-2-[[(1S)-1-carboxy-2-methylpropyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[2-[[(2S)-3-[(2S)-2-[[(1S)-1-carboxy-2-methylpropyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoic acid
PubChem CID59833121
Molecular FormulaC33H47F2N5O8
Molecular Weight679.76 g/mol
Exact Mass679.34
IUPAC Name4-[2-[[2-[[(2S)-3-[(2S)-2-[[(1S)-1-carboxy-2-methylpropyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoic acid
SMILESCC(C)[C@H](NC(=O)N[C@H](C(=O)N1CC2C([C@H]1C(=O)NC(CC(F)F)C(=O)NCCc1ccc(C(=O)O)cc1)C2(C)C)C(C)(C)C)C(=O)O
InChIInChI=1S/C33H47F2N5O8/c1-16(2)23(30(46)47)38-31(48)39-25(32(3,4)5)28(43)40-15-19-22(33(19,6)7)24(40)27(42)37-20(14-21(34)35)26(41)36-13-12-17-8-10-18(11-9-17)29(44)45/h8-11,16,19-25H,12-15H2,1-7H3,(H,36,41)(H,37,42)(H,44,45)(H,46,47)(H2,38,39,48)/t19?,20?,22?,23-,24-,25+/m0/s1
InChIKeyALJTUBMOZQTYFK-PCLWAZFISA-N
XLogP2.49
TPSA194.24 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.76
LogP ≤ 52.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 4-[2-[[2-[[(2S)-3-[(2S)-2-[[(1S)-1-carboxy-2-methylpropyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoic acid with MolForge

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Related Compounds

4-[2-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoic acid
CID 11343189
4-[2-[[(2S)-2-[[(2S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoic acid
CID 59833015
tert-butyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-[2-(4-carbamoylphenyl)ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
CID 11251174
methyl 4-[2-[[(2S)-2-[[(2S)-3-[(2S)-2-[[(2S)-1-(benzenesulfonamido)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoate
CID 59833203
(2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoic acid
CID 11238669
tert-butyl (2S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-4,4-difluoro-1-oxo-1-(2-phenylethylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoate
CID 59833061
tert-butyl 2-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
CID 59833127
(1R,2S,5S)-N-[(2S)-4,4-difluoro-1-[2-(3-methylphenyl)ethylamino]-1-oxobutan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 59832936
(2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(3S)-2-methyl-4-oxo-6-phenylhexan-3-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58845705
(1R,2S,5S)-N-[(2S)-4,4-difluoro-1-oxo-1-(1-phenylethylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-1-(methanesulfonamido)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 11763987
ethyl 3-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]propanoate
CID 11342317
(1R,2S,5S)-N-[(2S)-4,4-difluoro-1-[methyl(2-phenylethyl)amino]-1-oxobutan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 59833026

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-[[(2S)-3-[(2S)-2-[[(1S)-1-carboxy-2-methylpropyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[[2-[[(2S)-3-[(2S)-2-[[(1S)-1-carboxy-2-methylpropyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoic acid (CID 59833121) is 4-[2-[[2-[[(2S)-3-[(2S)-2-[[(1S)-1-carboxy-2-methylpropyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[[2-[[(2S)-3-[(2S)-2-[[(1S)-1-carboxy-2-methylpropyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[[2-[[(2S)-3-[(2S)-2-[[(1S)-1-carboxy-2-methylpropyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoic acid is CC(C)[C@H](NC(=O)N[C@H](C(=O)N1CC2C([C@H]1C(=O)NC(CC(F)F)C(=O)NCCc1ccc(C(=O)O)cc1)C2(C)C)C(C)(C)C)C(=O)O.
What is the InChIKey of 4-[2-[[2-[[(2S)-3-[(2S)-2-[[(1S)-1-carboxy-2-methylpropyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoic acid?
The InChIKey is ALJTUBMOZQTYFK-PCLWAZFISA-N. The full InChI is InChI=1S/C33H47F2N5O8/c1-16(2)23(30(46)47)38-31(48)39-25(32(3,4)5)28(43)40-15-19-22(33(19,6)7)24(40)27(42)37-20(14-21(34)35)26(41)36-13-12-17-8-10-18(11-9-17)29(44)45/h8-11,16,19-25H,12-15H2,1-7H3,(H,36,41)(H,37,42)(H,44,45)(H,46,47)(H2,38,39,48)/t19?,20?,22?,23-,24-,25+/m0/s1.
What are the key properties of 4-[2-[[2-[[(2S)-3-[(2S)-2-[[(1S)-1-carboxy-2-methylpropyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoic acid?
4-[2-[[2-[[(2S)-3-[(2S)-2-[[(1S)-1-carboxy-2-methylpropyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoic acid has a molecular weight of 679.76 g/mol, XLogP of 2.49, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-[[(2S)-3-[(2S)-2-[[(1S)-1-carboxy-2-methylpropyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 59833121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).