(2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-4-methylpentanoic acid

C27H25F2N3O4S — CID 11540970

IUPAC(2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-4-methylpentanoic acid
SMILESCOc1cc(-c2ccc(Nc3nc4ccc(F)cc4s3)c(F)c2)ccc1C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C27H25F2N3O4S/c1-14(2)10-22(26(34)35)30-25(33)18-7-4-16(12-23(18)36-3)15-5-8-20(19(29)11-15)31-27-32-21-9-6-17(28)13-24(21)37-27/h4-9,11-14,22H,10H2,1-3H3,(H,30,33)(H,31,32)(H,34,35)/t22-/m0/s1
InChIKeyHEHIJWYROPVOSW-QFIPXVFZSA-N
MW525.58 g/mol
LogP6.22
Rot. Bonds9

About (2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-4-methylpentanoic acid

(2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-4-methylpentanoic acid (PubChem CID 11540970) has the molecular formula C27H25F2N3O4S and a molecular weight of 525.58 g/mol. Its IUPAC name is (2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-4-methylpentanoic acid
PubChem CID11540970
Molecular FormulaC27H25F2N3O4S
Molecular Weight525.58 g/mol
Exact Mass525.15
IUPAC Name(2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-4-methylpentanoic acid
SMILESCOc1cc(-c2ccc(Nc3nc4ccc(F)cc4s3)c(F)c2)ccc1C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C27H25F2N3O4S/c1-14(2)10-22(26(34)35)30-25(33)18-7-4-16(12-23(18)36-3)15-5-8-20(19(29)11-15)31-27-32-21-9-6-17(28)13-24(21)37-27/h4-9,11-14,22H,10H2,1-3H3,(H,30,33)(H,31,32)(H,34,35)/t22-/m0/s1
InChIKeyHEHIJWYROPVOSW-QFIPXVFZSA-N
XLogP6.22
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.58
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-4-methylpentanoic acid (CID 11540970) is (2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-4-methylpentanoic acid is COc1cc(-c2ccc(Nc3nc4ccc(F)cc4s3)c(F)c2)ccc1C(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-4-methylpentanoic acid?
The InChIKey is HEHIJWYROPVOSW-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H25F2N3O4S/c1-14(2)10-22(26(34)35)30-25(33)18-7-4-16(12-23(18)36-3)15-5-8-20(19(29)11-15)31-27-32-21-9-6-17(28)13-24(21)37-27/h4-9,11-14,22H,10H2,1-3H3,(H,30,33)(H,31,32)(H,34,35)/t22-/m0/s1.
What are the key properties of (2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-4-methylpentanoic acid has a molecular weight of 525.58 g/mol, XLogP of 6.22, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 11540970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).