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

C34H44F2N4O7 — CID 507615

IUPAC3,5-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
SMILESCC[C@H](NC(=O)[C@@H]1C[C@@H](c2ccccc2)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C(=O)NCCc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C34H44F2N4O7/c1-6-27(30(41)37-13-12-24-25(35)14-22(33(44)45)15-26(24)36)38-31(42)28-16-23(21-10-8-7-9-11-21)17-40(28)32(43)29(20(4)5)39-34(46)47-18-19(2)3/h7-11,14-15,19-20,23,27-29H,6,12-13,16-18H2,1-5H3,(H,37,41)(H,38,42)(H,39,46)(H,44,45)/t23-,27+,28+,29+/m1/s1
InChIKeyQPVKUKHMQGTBMU-KERJZVRCSA-N
MW658.74 g/mol
LogP4.01
Rot. Bonds14

About 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

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 (PubChem CID 507615) has the molecular formula C34H44F2N4O7 and a molecular weight of 658.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,5-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
PubChem CID507615
Molecular FormulaC34H44F2N4O7
Molecular Weight658.74 g/mol
Exact Mass658.32
IUPAC Name3,5-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
SMILESCC[C@H](NC(=O)[C@@H]1C[C@@H](c2ccccc2)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C(=O)NCCc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C34H44F2N4O7/c1-6-27(30(41)37-13-12-24-25(35)14-22(33(44)45)15-26(24)36)38-31(42)28-16-23(21-10-8-7-9-11-21)17-40(28)32(43)29(20(4)5)39-34(46)47-18-19(2)3/h7-11,14-15,19-20,23,27-29H,6,12-13,16-18H2,1-5H3,(H,37,41)(H,38,42)(H,39,46)(H,44,45)/t23-,27+,28+,29+/m1/s1
InChIKeyQPVKUKHMQGTBMU-KERJZVRCSA-N
XLogP4.01
TPSA154.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.74
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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)-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
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
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
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
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
(4S)-5-[(2S,4S)-2-[[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-4-phenylpyrrolidin-1-yl]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid
CID 507601
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)-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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H](NC(=O)[C@@H]1C[C@@H](c2ccccc2)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C(=O)NCCc1c(F)cc(C(=O)O)cc1F.
What is the InChIKey of 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?
The InChIKey is QPVKUKHMQGTBMU-KERJZVRCSA-N. The full InChI is InChI=1S/C34H44F2N4O7/c1-6-27(30(41)37-13-12-24-25(35)14-22(33(44)45)15-26(24)36)38-31(42)28-16-23(21-10-8-7-9-11-21)17-40(28)32(43)29(20(4)5)39-34(46)47-18-19(2)3/h7-11,14-15,19-20,23,27-29H,6,12-13,16-18H2,1-5H3,(H,37,41)(H,38,42)(H,39,46)(H,44,45)/t23-,27+,28+,29+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 658.74 g/mol, XLogP of 4.01, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 507615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).