4-[[(2S,3S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid

C27H38FN3O4 — CID 118100843

IUPAC4-[[(2S,3S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid
SMILESCC(N)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Nc2ccc(C(=O)O)c(F)c2)CC1
InChIInChI=1S/C27H38FN3O4/c1-16(29)17-7-9-19(10-8-17)26(33)31-14-13-21(18-5-3-2-4-6-18)24(31)25(32)30-20-11-12-22(27(34)35)23(28)15-20/h11-12,15-19,21,24H,2-10,13-14,29H2,1H3,(H,30,32)(H,34,35)/t16?,17?,19?,21-,24-/m0/s1
InChIKeySZCJNCAZPNWOGC-RPYNCZJDSA-N
MW487.62 g/mol
LogP4.41
Rot. Bonds6

About 4-[[(2S,3S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid

4-[[(2S,3S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid (PubChem CID 118100843) has the molecular formula C27H38FN3O4 and a molecular weight of 487.62 g/mol. Its IUPAC name is 4-[[(2S,3S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[(2S,3S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid
PubChem CID118100843
Molecular FormulaC27H38FN3O4
Molecular Weight487.62 g/mol
Exact Mass487.28
IUPAC Name4-[[(2S,3S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid
SMILESCC(N)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Nc2ccc(C(=O)O)c(F)c2)CC1
InChIInChI=1S/C27H38FN3O4/c1-16(29)17-7-9-19(10-8-17)26(33)31-14-13-21(18-5-3-2-4-6-18)24(31)25(32)30-20-11-12-22(27(34)35)23(28)15-20/h11-12,15-19,21,24H,2-10,13-14,29H2,1H3,(H,30,32)(H,34,35)/t16?,17?,19?,21-,24-/m0/s1
InChIKeySZCJNCAZPNWOGC-RPYNCZJDSA-N
XLogP4.41
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylic acid
CID 118100851
5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1,3-benzoxazole-2-carboxylic acid
CID 118101118
5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-chloro-1H-indole-2-carboxylic acid
CID 118266770
5-[[(2S,3S)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
CID 130409673
5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1R)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid
CID 118100955
methyl 6-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1,3-benzoxazole-2-carboxylate
CID 118101058
(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[2-(2,2-difluoroethylcarbamoyl)-1-benzofuran-5-yl]pyrrolidine-2-carboxamide
CID 118100867
(2S,3S)-3-cyclohexyl-2-[[4-(3-ethoxypropoxycarbonyl)-3-fluorophenyl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 118088748
(2S,3S)-1-[4-(1-aminopropyl)cyclohexanecarbonyl]-3-cyclohexyl-N-quinolin-6-ylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 118089198
[1-[4-[(2S,3S)-3-cyclohexyl-2-[[2-(hydroxymethyl)-1-benzofuran-5-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamic acid
CID 118252678
3-methoxypropyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 118101101
3-methoxypropyl 5-[[(2S,3S)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 130409672

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid?
The IUPAC name of 4-[[(2S,3S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid (CID 118100843) is 4-[[(2S,3S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[[(2S,3S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid?
The canonical SMILES for 4-[[(2S,3S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid is CC(N)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Nc2ccc(C(=O)O)c(F)c2)CC1.
What is the InChIKey of 4-[[(2S,3S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid?
The InChIKey is SZCJNCAZPNWOGC-RPYNCZJDSA-N. The full InChI is InChI=1S/C27H38FN3O4/c1-16(29)17-7-9-19(10-8-17)26(33)31-14-13-21(18-5-3-2-4-6-18)24(31)25(32)30-20-11-12-22(27(34)35)23(28)15-20/h11-12,15-19,21,24H,2-10,13-14,29H2,1H3,(H,30,32)(H,34,35)/t16?,17?,19?,21-,24-/m0/s1.
What are the key properties of 4-[[(2S,3S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid?
4-[[(2S,3S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid has a molecular weight of 487.62 g/mol, XLogP of 4.41, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,3S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid is sourced from PubChem (CID 118100843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).