(5S)-5-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-6-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyloxy]hexanoic acid

C24H25F2N5O5S — CID 66622467

IUPAC(5S)-5-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-6-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyloxy]hexanoic acid
SMILESCN(C(=O)NCc1cccc(F)c1F)[C@@H](CCCC(=O)O)COC(=O)Nc1nnc(-c2ccccc2)s1
InChIInChI=1S/C24H25F2N5O5S/c1-31(23(34)27-13-16-9-5-11-18(25)20(16)26)17(10-6-12-19(32)33)14-36-24(35)28-22-30-29-21(37-22)15-7-3-2-4-8-15/h2-5,7-9,11,17H,6,10,12-14H2,1H3,(H,27,34)(H,32,33)(H,28,30,35)/t17-/m0/s1
InChIKeySTPOSRDAOXLMBX-KRWDZBQOSA-N
MW533.56 g/mol
LogP4.50
Rot. Bonds11

About (5S)-5-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-6-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyloxy]hexanoic acid

(5S)-5-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-6-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyloxy]hexanoic acid (PubChem CID 66622467) has the molecular formula C24H25F2N5O5S and a molecular weight of 533.56 g/mol. Its IUPAC name is (5S)-5-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-6-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyloxy]hexanoic acid.

Molecular Properties

Compound Name(5S)-5-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-6-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyloxy]hexanoic acid
PubChem CID66622467
Molecular FormulaC24H25F2N5O5S
Molecular Weight533.56 g/mol
Exact Mass533.15
IUPAC Name(5S)-5-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-6-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyloxy]hexanoic acid
SMILESCN(C(=O)NCc1cccc(F)c1F)[C@@H](CCCC(=O)O)COC(=O)Nc1nnc(-c2ccccc2)s1
InChIInChI=1S/C24H25F2N5O5S/c1-31(23(34)27-13-16-9-5-11-18(25)20(16)26)17(10-6-12-19(32)33)14-36-24(35)28-22-30-29-21(37-22)15-7-3-2-4-8-15/h2-5,7-9,11,17H,6,10,12-14H2,1H3,(H,27,34)(H,32,33)(H,28,30,35)/t17-/m0/s1
InChIKeySTPOSRDAOXLMBX-KRWDZBQOSA-N
XLogP4.50
TPSA133.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.56
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (5S)-5-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-6-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyloxy]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-6-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyloxy]hexanoic acid?
The IUPAC name of (5S)-5-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-6-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyloxy]hexanoic acid (CID 66622467) is (5S)-5-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-6-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyloxy]hexanoic acid.
What is the SMILES notation for (5S)-5-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-6-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyloxy]hexanoic acid?
The canonical SMILES for (5S)-5-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-6-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyloxy]hexanoic acid is CN(C(=O)NCc1cccc(F)c1F)[C@@H](CCCC(=O)O)COC(=O)Nc1nnc(-c2ccccc2)s1.
What is the InChIKey of (5S)-5-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-6-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyloxy]hexanoic acid?
The InChIKey is STPOSRDAOXLMBX-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H25F2N5O5S/c1-31(23(34)27-13-16-9-5-11-18(25)20(16)26)17(10-6-12-19(32)33)14-36-24(35)28-22-30-29-21(37-22)15-7-3-2-4-8-15/h2-5,7-9,11,17H,6,10,12-14H2,1H3,(H,27,34)(H,32,33)(H,28,30,35)/t17-/m0/s1.
What are the key properties of (5S)-5-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-6-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyloxy]hexanoic acid?
(5S)-5-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-6-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyloxy]hexanoic acid has a molecular weight of 533.56 g/mol, XLogP of 4.50, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-6-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyloxy]hexanoic acid is sourced from PubChem (CID 66622467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).