4-[2-[[(2S)-2-[[(2S,4S)-4-cyclohexyl-1-[(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid

C35H50F4N4O7 — CID 507628

IUPAC4-[2-[[(2S)-2-[[(2S,4S)-4-cyclohexyl-1-[(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid
SMILESCC(C)[C@H](NC(=O)OCC(C)(C)C)C(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C35H50F4N4O7/c1-19(2)29(42-34(49)50-18-35(3,4)5)32(46)43-17-22(20-9-7-6-8-10-20)15-27(43)31(45)41-26(16-28(38)39)30(44)40-12-11-23-24(36)13-21(33(47)48)14-25(23)37/h13-14,19-20,22,26-29H,6-12,15-18H2,1-5H3,(H,40,44)(H,41,45)(H,42,49)(H,47,48)/t22-,26+,27+,29+/m1/s1
InChIKeySGUDXPFHYQUMJA-NLALRGLNSA-N
MW714.80 g/mol
LogP5.06
Rot. Bonds14

About 4-[2-[[(2S)-2-[[(2S,4S)-4-cyclohexyl-1-[(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid

4-[2-[[(2S)-2-[[(2S,4S)-4-cyclohexyl-1-[(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid (PubChem CID 507628) has the molecular formula C35H50F4N4O7 and a molecular weight of 714.80 g/mol. Its IUPAC name is 4-[2-[[(2S)-2-[[(2S,4S)-4-cyclohexyl-1-[(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-[2-[[(2S)-2-[[(2S,4S)-4-cyclohexyl-1-[(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid
PubChem CID507628
Molecular FormulaC35H50F4N4O7
Molecular Weight714.80 g/mol
Exact Mass714.36
IUPAC Name4-[2-[[(2S)-2-[[(2S,4S)-4-cyclohexyl-1-[(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid
SMILESCC(C)[C@H](NC(=O)OCC(C)(C)C)C(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C35H50F4N4O7/c1-19(2)29(42-34(49)50-18-35(3,4)5)32(46)43-17-22(20-9-7-6-8-10-20)15-27(43)31(45)41-26(16-28(38)39)30(44)40-12-11-23-24(36)13-21(33(47)48)14-25(23)37/h13-14,19-20,22,26-29H,6-12,15-18H2,1-5H3,(H,40,44)(H,41,45)(H,42,49)(H,47,48)/t22-,26+,27+,29+/m1/s1
InChIKeySGUDXPFHYQUMJA-NLALRGLNSA-N
XLogP5.06
TPSA154.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.80
LogP ≤ 55.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[2-[[(2S)-2-[[(2S,4S)-4-cyclohexyl-1-[(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid with MolForge

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Related Compounds

2-[3-[2-[[(2S)-2-[[(2S,4S)-4-cyclohexyl-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-2,4-difluorophenoxy]propanoic acid
CID 507655
propan-2-yl 4-[2-[[(2S)-4,4-difluoro-2-[[(2S,4S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoate
CID 507614
3,5-difluoro-4-[2-[[(2S)-2-[[(2S,4S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]benzoic acid
CID 507615
4-[2-[[(2S)-4,4-difluoro-2-[[(4R)-1-[(2S)-2-hydroxy-3-methylbutanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoic acid
CID 507686
4-[2-[[(2S)-4,4-difluoro-2-[[(4S)-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoic acid
CID 507692
4-[2-[[(2S)-2-[[(2S,4S)-1-[(2S)-2-cyclopentyl-2-hydroxyacetyl]-4-phenylpyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid
CID 22211019
3,5-difluoro-4-[2-[[(2S)-4,4,4-trifluoro-2-[[(2S,4R)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]benzoic acid
CID 507620
4-[2-[[(2S)-4,4-difluoro-2-[[(2S,4R)-1-[(2S)-2-hydroxy-3-methylbutanoyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoic acid
CID 22211000
4-[2-[[(2S)-2-[[(2S,4S)-1-(3-cyclopentyl-2-oxopropanoyl)-4-phenylpyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid
CID 22210990
4-[2-[[(2S)-4,4-difluoro-2-[[(4S)-1-(2-oxo-3-pyridin-4-ylpropanoyl)-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoic acid
CID 507671
3-chloro-4-[2-[[(2R)-2-[[(2S,4S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]ethyl]benzoic acid
CID 507611
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-oxo-1-(2-pyridin-4-ylethylamino)butan-2-yl]pyrrolidine-2-carboxamide
CID 70336999

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S)-2-[[(2S,4S)-4-cyclohexyl-1-[(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid?
The IUPAC name of 4-[2-[[(2S)-2-[[(2S,4S)-4-cyclohexyl-1-[(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid (CID 507628) is 4-[2-[[(2S)-2-[[(2S,4S)-4-cyclohexyl-1-[(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-[2-[[(2S)-2-[[(2S,4S)-4-cyclohexyl-1-[(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid?
The canonical SMILES for 4-[2-[[(2S)-2-[[(2S,4S)-4-cyclohexyl-1-[(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid is CC(C)[C@H](NC(=O)OCC(C)(C)C)C(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)cc(C(=O)O)cc1F.
What is the InChIKey of 4-[2-[[(2S)-2-[[(2S,4S)-4-cyclohexyl-1-[(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid?
The InChIKey is SGUDXPFHYQUMJA-NLALRGLNSA-N. The full InChI is InChI=1S/C35H50F4N4O7/c1-19(2)29(42-34(49)50-18-35(3,4)5)32(46)43-17-22(20-9-7-6-8-10-20)15-27(43)31(45)41-26(16-28(38)39)30(44)40-12-11-23-24(36)13-21(33(47)48)14-25(23)37/h13-14,19-20,22,26-29H,6-12,15-18H2,1-5H3,(H,40,44)(H,41,45)(H,42,49)(H,47,48)/t22-,26+,27+,29+/m1/s1.
What are the key properties of 4-[2-[[(2S)-2-[[(2S,4S)-4-cyclohexyl-1-[(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid?
4-[2-[[(2S)-2-[[(2S,4S)-4-cyclohexyl-1-[(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid has a molecular weight of 714.80 g/mol, XLogP of 5.06, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2S)-2-[[(2S,4S)-4-cyclohexyl-1-[(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid is sourced from PubChem (CID 507628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).