2-chloro-4-[8-[(2R)-2-[(2-fluoro-5-methylbenzoyl)amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid

C28H32ClFN4O5 — CID 135188216

IUPAC2-chloro-4-[8-[(2R)-2-[(2-fluoro-5-methylbenzoyl)amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid
SMILESCc1ccc(F)c(C(=O)N[C@@H](C(=O)N2CCC3(CC2)C(=O)N(C)CN3c2ccc(C(=O)O)c(Cl)c2)C(C)C)c1
InChIInChI=1S/C28H32ClFN4O5/c1-16(2)23(31-24(35)20-13-17(3)5-8-22(20)30)25(36)33-11-9-28(10-12-33)27(39)32(4)15-34(28)18-6-7-19(26(37)38)21(29)14-18/h5-8,13-14,16,23H,9-12,15H2,1-4H3,(H,31,35)(H,37,38)/t23-/m1/s1
InChIKeyDXVZCIYWEGDUTO-HSZRJFAPSA-N
MW559.04 g/mol
LogP3.54
Rot. Bonds6

About 2-chloro-4-[8-[(2R)-2-[(2-fluoro-5-methylbenzoyl)amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid

2-chloro-4-[8-[(2R)-2-[(2-fluoro-5-methylbenzoyl)amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid (PubChem CID 135188216) has the molecular formula C28H32ClFN4O5 and a molecular weight of 559.04 g/mol. Its IUPAC name is 2-chloro-4-[8-[(2R)-2-[(2-fluoro-5-methylbenzoyl)amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[8-[(2R)-2-[(2-fluoro-5-methylbenzoyl)amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid
PubChem CID135188216
Molecular FormulaC28H32ClFN4O5
Molecular Weight559.04 g/mol
Exact Mass558.20
IUPAC Name2-chloro-4-[8-[(2R)-2-[(2-fluoro-5-methylbenzoyl)amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid
SMILESCc1ccc(F)c(C(=O)N[C@@H](C(=O)N2CCC3(CC2)C(=O)N(C)CN3c2ccc(C(=O)O)c(Cl)c2)C(C)C)c1
InChIInChI=1S/C28H32ClFN4O5/c1-16(2)23(31-24(35)20-13-17(3)5-8-22(20)30)25(36)33-11-9-28(10-12-33)27(39)32(4)15-34(28)18-6-7-19(26(37)38)21(29)14-18/h5-8,13-14,16,23H,9-12,15H2,1-4H3,(H,31,35)(H,37,38)/t23-/m1/s1
InChIKeyDXVZCIYWEGDUTO-HSZRJFAPSA-N
XLogP3.54
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.04
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-chloro-4-[8-[(2R)-2-[(2-fluoro-5-methylbenzoyl)amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[8-[(2R)-2-[(2-fluoro-5-methylbenzoyl)amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid?
The IUPAC name of 2-chloro-4-[8-[(2R)-2-[(2-fluoro-5-methylbenzoyl)amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid (CID 135188216) is 2-chloro-4-[8-[(2R)-2-[(2-fluoro-5-methylbenzoyl)amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[8-[(2R)-2-[(2-fluoro-5-methylbenzoyl)amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid?
The canonical SMILES for 2-chloro-4-[8-[(2R)-2-[(2-fluoro-5-methylbenzoyl)amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid is Cc1ccc(F)c(C(=O)N[C@@H](C(=O)N2CCC3(CC2)C(=O)N(C)CN3c2ccc(C(=O)O)c(Cl)c2)C(C)C)c1.
What is the InChIKey of 2-chloro-4-[8-[(2R)-2-[(2-fluoro-5-methylbenzoyl)amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid?
The InChIKey is DXVZCIYWEGDUTO-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H32ClFN4O5/c1-16(2)23(31-24(35)20-13-17(3)5-8-22(20)30)25(36)33-11-9-28(10-12-33)27(39)32(4)15-34(28)18-6-7-19(26(37)38)21(29)14-18/h5-8,13-14,16,23H,9-12,15H2,1-4H3,(H,31,35)(H,37,38)/t23-/m1/s1.
What are the key properties of 2-chloro-4-[8-[(2R)-2-[(2-fluoro-5-methylbenzoyl)amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid?
2-chloro-4-[8-[(2R)-2-[(2-fluoro-5-methylbenzoyl)amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid has a molecular weight of 559.04 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[8-[(2R)-2-[(2-fluoro-5-methylbenzoyl)amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid is sourced from PubChem (CID 135188216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).