4-[[(2S,4S)-1-[2-[3-bromo-4-[(2-chlorophenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid

C27H24BrClFN3O5 — CID 23647832

IUPAC4-[[(2S,4S)-1-[2-[3-bromo-4-[(2-chlorophenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid
SMILESO=C(Nc1ccccc1Cl)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Br
InChIInChI=1S/C27H24BrClFN3O5/c28-21-11-16(5-10-23(21)31-27(37)32-24-4-2-1-3-22(24)29)12-25(34)33-14-18(30)13-19(33)15-38-20-8-6-17(7-9-20)26(35)36/h1-11,18-19H,12-15H2,(H,35,36)(H2,31,32,37)/t18-,19-/m0/s1
InChIKeyDJDNQYHILBKCSK-OALUTQOASA-N
MW604.86 g/mol
LogP6.01
Rot. Bonds8

About 4-[[(2S,4S)-1-[2-[3-bromo-4-[(2-chlorophenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid

4-[[(2S,4S)-1-[2-[3-bromo-4-[(2-chlorophenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid (PubChem CID 23647832) has the molecular formula C27H24BrClFN3O5 and a molecular weight of 604.86 g/mol. Its IUPAC name is 4-[[(2S,4S)-1-[2-[3-bromo-4-[(2-chlorophenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name4-[[(2S,4S)-1-[2-[3-bromo-4-[(2-chlorophenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid
PubChem CID23647832
Molecular FormulaC27H24BrClFN3O5
Molecular Weight604.86 g/mol
Exact Mass603.06
IUPAC Name4-[[(2S,4S)-1-[2-[3-bromo-4-[(2-chlorophenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid
SMILESO=C(Nc1ccccc1Cl)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Br
InChIInChI=1S/C27H24BrClFN3O5/c28-21-11-16(5-10-23(21)31-27(37)32-24-4-2-1-3-22(24)29)12-25(34)33-14-18(30)13-19(33)15-38-20-8-6-17(7-9-20)26(35)36/h1-11,18-19H,12-15H2,(H,35,36)(H2,31,32,37)/t18-,19-/m0/s1
InChIKeyDJDNQYHILBKCSK-OALUTQOASA-N
XLogP6.01
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.86
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S)-1-[2-[3-bromo-4-[(2-chlorophenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid?
The IUPAC name of 4-[[(2S,4S)-1-[2-[3-bromo-4-[(2-chlorophenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid (CID 23647832) is 4-[[(2S,4S)-1-[2-[3-bromo-4-[(2-chlorophenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid.
What is the SMILES notation for 4-[[(2S,4S)-1-[2-[3-bromo-4-[(2-chlorophenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid?
The canonical SMILES for 4-[[(2S,4S)-1-[2-[3-bromo-4-[(2-chlorophenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid is O=C(Nc1ccccc1Cl)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Br.
What is the InChIKey of 4-[[(2S,4S)-1-[2-[3-bromo-4-[(2-chlorophenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid?
The InChIKey is DJDNQYHILBKCSK-OALUTQOASA-N. The full InChI is InChI=1S/C27H24BrClFN3O5/c28-21-11-16(5-10-23(21)31-27(37)32-24-4-2-1-3-22(24)29)12-25(34)33-14-18(30)13-19(33)15-38-20-8-6-17(7-9-20)26(35)36/h1-11,18-19H,12-15H2,(H,35,36)(H2,31,32,37)/t18-,19-/m0/s1.
What are the key properties of 4-[[(2S,4S)-1-[2-[3-bromo-4-[(2-chlorophenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid?
4-[[(2S,4S)-1-[2-[3-bromo-4-[(2-chlorophenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid has a molecular weight of 604.86 g/mol, XLogP of 6.01, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4S)-1-[2-[3-bromo-4-[(2-chlorophenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 23647832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).