(3R)-3-[[2-fluoro-3-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoyl]amino]pyrrolidine-1-carboxylic acid

C41H48FN9O7 — CID 122459746

IUPAC(3R)-3-[[2-fluoro-3-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoyl]amino]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC1CCC(C(=O)N[C@@H](Cc2ccc(-c3cccc(C(=O)N[C@@H]4CCN(C(=O)O)C4)c3F)cc2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)CC1
InChIInChI=1S/C41H48FN9O7/c1-41(2,3)58-39(55)43-22-25-9-13-28(14-10-25)36(52)46-33(38(54)44-29-17-15-27(16-18-29)35-47-49-50-48-35)21-24-7-11-26(12-8-24)31-5-4-6-32(34(31)42)37(53)45-30-19-20-51(23-30)40(56)57/h4-8,11-12,15-18,25,28,30,33H,9-10,13-14,19-23H2,1-3H3,(H,43,55)(H,44,54)(H,45,53)(H,46,52)(H,56,57)(H,47,48,49,50)/t25?,28?,30-,33+/m1/s1
InChIKeyNDHQGAPWBGEBGZ-GERDQNSXSA-N
MW797.89 g/mol
LogP5.15
Rot. Bonds12

About (3R)-3-[[2-fluoro-3-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoyl]amino]pyrrolidine-1-carboxylic acid

(3R)-3-[[2-fluoro-3-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoyl]amino]pyrrolidine-1-carboxylic acid (PubChem CID 122459746) has the molecular formula C41H48FN9O7 and a molecular weight of 797.89 g/mol. Its IUPAC name is (3R)-3-[[2-fluoro-3-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoyl]amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[2-fluoro-3-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoyl]amino]pyrrolidine-1-carboxylic acid
PubChem CID122459746
Molecular FormulaC41H48FN9O7
Molecular Weight797.89 g/mol
Exact Mass797.37
IUPAC Name(3R)-3-[[2-fluoro-3-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoyl]amino]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC1CCC(C(=O)N[C@@H](Cc2ccc(-c3cccc(C(=O)N[C@@H]4CCN(C(=O)O)C4)c3F)cc2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)CC1
InChIInChI=1S/C41H48FN9O7/c1-41(2,3)58-39(55)43-22-25-9-13-28(14-10-25)36(52)46-33(38(54)44-29-17-15-27(16-18-29)35-47-49-50-48-35)21-24-7-11-26(12-8-24)31-5-4-6-32(34(31)42)37(53)45-30-19-20-51(23-30)40(56)57/h4-8,11-12,15-18,25,28,30,33H,9-10,13-14,19-23H2,1-3H3,(H,43,55)(H,44,54)(H,45,53)(H,46,52)(H,56,57)(H,47,48,49,50)/t25?,28?,30-,33+/m1/s1
InChIKeyNDHQGAPWBGEBGZ-GERDQNSXSA-N
XLogP5.15
TPSA220.63 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500797.89
LogP ≤ 55.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (3R)-3-[[2-fluoro-3-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoyl]amino]pyrrolidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[2-fluoro-3-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoyl]amino]piperidine-1-carboxylic acid
CID 122459861
tert-butyl 4-[[2-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoyl]amino]piperidine-1-carboxylate
CID 123496188
4-[[2-fluoro-5-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoyl]amino]piperidine-1-carboxylic acid
CID 122459841
tert-butyl 4-[[2-fluoro-3-methoxy-4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoyl]amino]piperidine-1-carboxylate
CID 123610404
tert-butyl 3-[[4-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoyl]amino]pyrrolidine-1-carboxylate
CID 122552230
4-[[3-chloro-4-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoyl]amino]piperidine-1-carboxylic acid
CID 122528100
4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid
CID 123232054
(3R)-3-[[4-[4-[(2S)-3-[4-(5-chloro-1H-1,2,4-triazol-3-yl)anilino]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]amino]pyrrolidine-1-carboxylic acid
CID 122528614
3-methoxy-4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid
CID 123837744
(2R,4R)-2-methyl-4-[[6-methyl-5-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid
CID 122441544
3-[2-methyl-5-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid
CID 122484244
tert-butyl N-[[4-[[(2S)-3-[4-[4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid
CID 131750065

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-fluoro-3-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoyl]amino]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[[2-fluoro-3-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoyl]amino]pyrrolidine-1-carboxylic acid (CID 122459746) is (3R)-3-[[2-fluoro-3-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoyl]amino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[[2-fluoro-3-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoyl]amino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[[2-fluoro-3-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoyl]amino]pyrrolidine-1-carboxylic acid is CC(C)(C)OC(=O)NCC1CCC(C(=O)N[C@@H](Cc2ccc(-c3cccc(C(=O)N[C@@H]4CCN(C(=O)O)C4)c3F)cc2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)CC1.
What is the InChIKey of (3R)-3-[[2-fluoro-3-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoyl]amino]pyrrolidine-1-carboxylic acid?
The InChIKey is NDHQGAPWBGEBGZ-GERDQNSXSA-N. The full InChI is InChI=1S/C41H48FN9O7/c1-41(2,3)58-39(55)43-22-25-9-13-28(14-10-25)36(52)46-33(38(54)44-29-17-15-27(16-18-29)35-47-49-50-48-35)21-24-7-11-26(12-8-24)31-5-4-6-32(34(31)42)37(53)45-30-19-20-51(23-30)40(56)57/h4-8,11-12,15-18,25,28,30,33H,9-10,13-14,19-23H2,1-3H3,(H,43,55)(H,44,54)(H,45,53)(H,46,52)(H,56,57)(H,47,48,49,50)/t25?,28?,30-,33+/m1/s1.
What are the key properties of (3R)-3-[[2-fluoro-3-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoyl]amino]pyrrolidine-1-carboxylic acid?
(3R)-3-[[2-fluoro-3-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoyl]amino]pyrrolidine-1-carboxylic acid has a molecular weight of 797.89 g/mol, XLogP of 5.15, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-fluoro-3-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoyl]amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 122459746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).