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

C27H38FN3O4 — CID 118100947

IUPAC4-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]benzoic acid
SMILESN[C@H](CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Nc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C27H38FN3O4/c28-16-23(29)18-6-8-19(9-7-18)26(33)31-15-14-22(17-4-2-1-3-5-17)24(31)25(32)30-21-12-10-20(11-13-21)27(34)35/h10-13,17-19,22-24H,1-9,14-16,29H2,(H,30,32)(H,34,35)/t18?,19?,22-,23+,24-/m0/s1
InChIKeyRACAQBKNSMRVIU-JMUAHKDBSA-N
MW487.62 g/mol
LogP4.22
Rot. Bonds7

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

4-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]benzoic acid (PubChem CID 118100947) has the molecular formula C27H38FN3O4 and a molecular weight of 487.62 g/mol. Its IUPAC name is 4-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]benzoic acid
PubChem CID118100947
Molecular FormulaC27H38FN3O4
Molecular Weight487.62 g/mol
Exact Mass487.28
IUPAC Name4-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]benzoic acid
SMILESN[C@H](CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Nc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C27H38FN3O4/c28-16-23(29)18-6-8-19(9-7-18)26(33)31-15-14-22(17-4-2-1-3-5-17)24(31)25(32)30-21-12-10-20(11-13-21)27(34)35/h10-13,17-19,22-24H,1-9,14-16,29H2,(H,30,32)(H,34,35)/t18?,19?,22-,23+,24-/m0/s1
InChIKeyRACAQBKNSMRVIU-JMUAHKDBSA-N
XLogP4.22
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]benzoic acid (CID 118100947) is 4-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]benzoic acid is N[C@H](CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Nc2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]benzoic acid?
The InChIKey is RACAQBKNSMRVIU-JMUAHKDBSA-N. The full InChI is InChI=1S/C27H38FN3O4/c28-16-23(29)18-6-8-19(9-7-18)26(33)31-15-14-22(17-4-2-1-3-5-17)24(31)25(32)30-21-12-10-20(11-13-21)27(34)35/h10-13,17-19,22-24H,1-9,14-16,29H2,(H,30,32)(H,34,35)/t18?,19?,22-,23+,24-/m0/s1.
What are the key properties of 4-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]benzoic acid?
4-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]benzoic acid has a molecular weight of 487.62 g/mol, XLogP of 4.22, 7 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-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 118100947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).