3-[[(5R,7R)-5,7,11-triamino-5-fluoro-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]piperidine-1-carboxylic acid

C31H32FN5O5S — CID 175138346

IUPAC3-[[(5R,7R)-5,7,11-triamino-5-fluoro-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]piperidine-1-carboxylic acid
SMILESCc1cc(Oc2ccccc2)ccc1[C@]1(N)C(=O)[C@](N)(F)C2c3c1ccc(N)c3SC2C(=O)NC1CCCN(C(=O)O)C1
InChIInChI=1S/C31H32FN5O5S/c1-16-14-19(42-18-7-3-2-4-8-18)9-10-20(16)30(34)21-11-12-22(33)25-23(21)24(31(32,35)28(30)39)26(43-25)27(38)36-17-6-5-13-37(15-17)29(40)41/h2-4,7-12,14,17,24,26H,5-6,13,15,33-35H2,1H3,(H,36,38)(H,40,41)/t17?,24?,26?,30-,31+/m1/s1
InChIKeyUTMXXVXIXLPVDT-QUUKCQIVSA-N
MW605.69 g/mol
LogP3.60
Rot. Bonds5

About 3-[[(5R,7R)-5,7,11-triamino-5-fluoro-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]piperidine-1-carboxylic acid

3-[[(5R,7R)-5,7,11-triamino-5-fluoro-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]piperidine-1-carboxylic acid (PubChem CID 175138346) has the molecular formula C31H32FN5O5S and a molecular weight of 605.69 g/mol. Its IUPAC name is 3-[[(5R,7R)-5,7,11-triamino-5-fluoro-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[(5R,7R)-5,7,11-triamino-5-fluoro-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]piperidine-1-carboxylic acid
PubChem CID175138346
Molecular FormulaC31H32FN5O5S
Molecular Weight605.69 g/mol
Exact Mass605.21
IUPAC Name3-[[(5R,7R)-5,7,11-triamino-5-fluoro-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]piperidine-1-carboxylic acid
SMILESCc1cc(Oc2ccccc2)ccc1[C@]1(N)C(=O)[C@](N)(F)C2c3c1ccc(N)c3SC2C(=O)NC1CCCN(C(=O)O)C1
InChIInChI=1S/C31H32FN5O5S/c1-16-14-19(42-18-7-3-2-4-8-18)9-10-20(16)30(34)21-11-12-22(33)25-23(21)24(31(32,35)28(30)39)26(43-25)27(38)36-17-6-5-13-37(15-17)29(40)41/h2-4,7-12,14,17,24,26H,5-6,13,15,33-35H2,1H3,(H,36,38)(H,40,41)/t17?,24?,26?,30-,31+/m1/s1
InChIKeyUTMXXVXIXLPVDT-QUUKCQIVSA-N
XLogP3.60
TPSA174.00 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.69
LogP ≤ 53.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 3-[[(5R,7R)-5,7,11-triamino-5-fluoro-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]piperidine-1-carboxylic 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 3-[[(5R,7R)-5,7,11-triamino-5-fluoro-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]piperidine-1-carboxylic acid?
The IUPAC name of 3-[[(5R,7R)-5,7,11-triamino-5-fluoro-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]piperidine-1-carboxylic acid (CID 175138346) is 3-[[(5R,7R)-5,7,11-triamino-5-fluoro-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[[(5R,7R)-5,7,11-triamino-5-fluoro-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[[(5R,7R)-5,7,11-triamino-5-fluoro-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]piperidine-1-carboxylic acid is Cc1cc(Oc2ccccc2)ccc1[C@]1(N)C(=O)[C@](N)(F)C2c3c1ccc(N)c3SC2C(=O)NC1CCCN(C(=O)O)C1.
What is the InChIKey of 3-[[(5R,7R)-5,7,11-triamino-5-fluoro-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]piperidine-1-carboxylic acid?
The InChIKey is UTMXXVXIXLPVDT-QUUKCQIVSA-N. The full InChI is InChI=1S/C31H32FN5O5S/c1-16-14-19(42-18-7-3-2-4-8-18)9-10-20(16)30(34)21-11-12-22(33)25-23(21)24(31(32,35)28(30)39)26(43-25)27(38)36-17-6-5-13-37(15-17)29(40)41/h2-4,7-12,14,17,24,26H,5-6,13,15,33-35H2,1H3,(H,36,38)(H,40,41)/t17?,24?,26?,30-,31+/m1/s1.
What are the key properties of 3-[[(5R,7R)-5,7,11-triamino-5-fluoro-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]piperidine-1-carboxylic acid?
3-[[(5R,7R)-5,7,11-triamino-5-fluoro-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]piperidine-1-carboxylic acid has a molecular weight of 605.69 g/mol, XLogP of 3.60, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5R,7R)-5,7,11-triamino-5-fluoro-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 175138346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).