3-[(4S,5S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-5-carbamoyl-4-phenylpyrrolidin-3-yl]-2-fluorobenzoic acid

C27H32FN3O4 — CID 118089451

IUPAC3-[(4S,5S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-5-carbamoyl-4-phenylpyrrolidin-3-yl]-2-fluorobenzoic acid
SMILESCC(N)C1CCC(C(=O)N2CC(c3cccc(C(=O)O)c3F)[C@@H](c3ccccc3)[C@H]2C(N)=O)CC1
InChIInChI=1S/C27H32FN3O4/c1-15(29)16-10-12-18(13-11-16)26(33)31-14-21(19-8-5-9-20(23(19)28)27(34)35)22(24(31)25(30)32)17-6-3-2-4-7-17/h2-9,15-16,18,21-22,24H,10-14,29H2,1H3,(H2,30,32)(H,34,35)/t15?,16?,18?,21?,22-,24+/m1/s1
InChIKeyJXHAAIUNASLXJB-AYWKPWHZSA-N
MW481.57 g/mol
LogP3.24
Rot. Bonds6

About 3-[(4S,5S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-5-carbamoyl-4-phenylpyrrolidin-3-yl]-2-fluorobenzoic acid

3-[(4S,5S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-5-carbamoyl-4-phenylpyrrolidin-3-yl]-2-fluorobenzoic acid (PubChem CID 118089451) has the molecular formula C27H32FN3O4 and a molecular weight of 481.57 g/mol. Its IUPAC name is 3-[(4S,5S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-5-carbamoyl-4-phenylpyrrolidin-3-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(4S,5S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-5-carbamoyl-4-phenylpyrrolidin-3-yl]-2-fluorobenzoic acid
PubChem CID118089451
Molecular FormulaC27H32FN3O4
Molecular Weight481.57 g/mol
Exact Mass481.24
IUPAC Name3-[(4S,5S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-5-carbamoyl-4-phenylpyrrolidin-3-yl]-2-fluorobenzoic acid
SMILESCC(N)C1CCC(C(=O)N2CC(c3cccc(C(=O)O)c3F)[C@@H](c3ccccc3)[C@H]2C(N)=O)CC1
InChIInChI=1S/C27H32FN3O4/c1-15(29)16-10-12-18(13-11-16)26(33)31-14-21(19-8-5-9-20(23(19)28)27(34)35)22(24(31)25(30)32)17-6-3-2-4-7-17/h2-9,15-16,18,21-22,24H,10-14,29H2,1H3,(H2,30,32)(H,34,35)/t15?,16?,18?,21?,22-,24+/m1/s1
InChIKeyJXHAAIUNASLXJB-AYWKPWHZSA-N
XLogP3.24
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(4S,5R)-5-carbamoyl-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]benzoate
CID 118088692
3-[1-(cyclopropanecarbonyl)azetidin-3-yl]-2-fluorobenzoic acid
CID 176582398
3-[(4S,5R)-5-carbamoyl-5-(2,2-dimethylpropanoyloxymethyl)-1-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]-2-fluorobenzoic acid
CID 118088825
4-[[(2S,3S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid
CID 118100843
2-[(4S,5S)-5-carbamoyl-1-methyl-4-phenylpyrrolidin-3-yl]-3-methylbenzoic acid;2,2,2-trifluoroacetic acid
CID 118089369
[4-(1-aminoethyl)piperidin-1-yl]-(2-phenylcyclopropyl)methanone
CID 81478205
3-[1-(bicyclo[1.1.0]butane-1-carbonyl)piperidin-3-yl]-2-fluorobenzoic acid
CID 176577112
[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(1R,2S)-2-(2,3-dichlorophenyl)cyclopropyl]methanone
CID 124691738
[2-(1-aminoethyl)piperidin-1-yl]-(2,3-difluorophenyl)methanone;hydrochloride
CID 119437459
2-[4-(1-aminoethyl)piperidin-1-yl]-6-fluorobenzamide
CID 79522708
trans-[(2S)-1-[(3S)-3-carbamoylpiperidin-1-yl]-1-oxopropan-2-yl] (1R,2R)-2-(2-fluorophenyl)cyclopropane-1-carboxylate
CID 124735989
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 99848583

Frequently Asked Questions

What is the IUPAC name of 3-[(4S,5S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-5-carbamoyl-4-phenylpyrrolidin-3-yl]-2-fluorobenzoic acid?
The IUPAC name of 3-[(4S,5S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-5-carbamoyl-4-phenylpyrrolidin-3-yl]-2-fluorobenzoic acid (CID 118089451) is 3-[(4S,5S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-5-carbamoyl-4-phenylpyrrolidin-3-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 3-[(4S,5S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-5-carbamoyl-4-phenylpyrrolidin-3-yl]-2-fluorobenzoic acid?
The canonical SMILES for 3-[(4S,5S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-5-carbamoyl-4-phenylpyrrolidin-3-yl]-2-fluorobenzoic acid is CC(N)C1CCC(C(=O)N2CC(c3cccc(C(=O)O)c3F)[C@@H](c3ccccc3)[C@H]2C(N)=O)CC1.
What is the InChIKey of 3-[(4S,5S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-5-carbamoyl-4-phenylpyrrolidin-3-yl]-2-fluorobenzoic acid?
The InChIKey is JXHAAIUNASLXJB-AYWKPWHZSA-N. The full InChI is InChI=1S/C27H32FN3O4/c1-15(29)16-10-12-18(13-11-16)26(33)31-14-21(19-8-5-9-20(23(19)28)27(34)35)22(24(31)25(30)32)17-6-3-2-4-7-17/h2-9,15-16,18,21-22,24H,10-14,29H2,1H3,(H2,30,32)(H,34,35)/t15?,16?,18?,21?,22-,24+/m1/s1.
What are the key properties of 3-[(4S,5S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-5-carbamoyl-4-phenylpyrrolidin-3-yl]-2-fluorobenzoic acid?
3-[(4S,5S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-5-carbamoyl-4-phenylpyrrolidin-3-yl]-2-fluorobenzoic acid has a molecular weight of 481.57 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S,5S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-5-carbamoyl-4-phenylpyrrolidin-3-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 118089451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).