5-[[6-bromo-2-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid

C26H25BrClF2N3O3 — CID 142451452

IUPAC5-[[6-bromo-2-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
SMILESCc1c(N2C[C@@H](F)[C@@H](F)C2)nc2ccc(Br)cc2c1C(=O)NCC(CCC(=O)O)c1ccccc1Cl
InChIInChI=1S/C26H25BrClF2N3O3/c1-14-24(26(36)31-11-15(6-9-23(34)35)17-4-2-3-5-19(17)28)18-10-16(27)7-8-22(18)32-25(14)33-12-20(29)21(30)13-33/h2-5,7-8,10,15,20-21H,6,9,11-13H2,1H3,(H,31,36)(H,34,35)/t15?,20-,21+
InChIKeyCHSLNTXHHOXACN-ZKSIIRFLSA-N
MW580.86 g/mol
LogP5.83
Rot. Bonds8

About 5-[[6-bromo-2-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid

5-[[6-bromo-2-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid (PubChem CID 142451452) has the molecular formula C26H25BrClF2N3O3 and a molecular weight of 580.86 g/mol. Its IUPAC name is 5-[[6-bromo-2-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid.

Molecular Properties

Compound Name5-[[6-bromo-2-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
PubChem CID142451452
Molecular FormulaC26H25BrClF2N3O3
Molecular Weight580.86 g/mol
Exact Mass579.07
IUPAC Name5-[[6-bromo-2-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
SMILESCc1c(N2C[C@@H](F)[C@@H](F)C2)nc2ccc(Br)cc2c1C(=O)NCC(CCC(=O)O)c1ccccc1Cl
InChIInChI=1S/C26H25BrClF2N3O3/c1-14-24(26(36)31-11-15(6-9-23(34)35)17-4-2-3-5-19(17)28)18-10-16(27)7-8-22(18)32-25(14)33-12-20(29)21(30)13-33/h2-5,7-8,10,15,20-21H,6,9,11-13H2,1H3,(H,31,36)(H,34,35)/t15?,20-,21+
InChIKeyCHSLNTXHHOXACN-ZKSIIRFLSA-N
XLogP5.83
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.86
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-bromo-2-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid?
The IUPAC name of 5-[[6-bromo-2-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid (CID 142451452) is 5-[[6-bromo-2-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid.
What is the SMILES notation for 5-[[6-bromo-2-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid?
The canonical SMILES for 5-[[6-bromo-2-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid is Cc1c(N2C[C@@H](F)[C@@H](F)C2)nc2ccc(Br)cc2c1C(=O)NCC(CCC(=O)O)c1ccccc1Cl.
What is the InChIKey of 5-[[6-bromo-2-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid?
The InChIKey is CHSLNTXHHOXACN-ZKSIIRFLSA-N. The full InChI is InChI=1S/C26H25BrClF2N3O3/c1-14-24(26(36)31-11-15(6-9-23(34)35)17-4-2-3-5-19(17)28)18-10-16(27)7-8-22(18)32-25(14)33-12-20(29)21(30)13-33/h2-5,7-8,10,15,20-21H,6,9,11-13H2,1H3,(H,31,36)(H,34,35)/t15?,20-,21+.
What are the key properties of 5-[[6-bromo-2-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid?
5-[[6-bromo-2-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid has a molecular weight of 580.86 g/mol, XLogP of 5.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-bromo-2-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid is sourced from PubChem (CID 142451452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).