3-[3-[(8-carbamoyl-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-3-[1-(2,2-difluoroethanimidoyl)-2-imino-3-methyl-4-pyridinyl]propanoic acid

C29H30F2N6O5S — CID 146413280

IUPAC3-[3-[(8-carbamoyl-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-3-[1-(2,2-difluoroethanimidoyl)-2-imino-3-methyl-4-pyridinyl]propanoic acid
SMILES[H]/N=C(\C(F)F)n1ccc(C(CC(=O)O)c2ccc(C)c(CN3CC4(CC4)Oc4ncc(C(N)=O)cc4S3=O)c2)c(C)/c1=N\[H]
InChIInChI=1S/C29H30F2N6O5S/c1-15-3-4-17(21(11-23(38)39)20-5-8-37(25(32)16(20)2)26(33)24(30)31)9-19(15)13-36-14-29(6-7-29)42-28-22(43(36)41)10-18(12-35-28)27(34)40/h3-5,8-10,12,21,24,32-33H,6-7,11,13-14H2,1-2H3,(H2,34,40)(H,38,39)/b32-25+,33-26+
InChIKeyNHKMONLPJCAXIQ-NUNOFNGCSA-N
MW612.66 g/mol
LogP3.23
Rot. Bonds8

About 3-[3-[(8-carbamoyl-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-3-[1-(2,2-difluoroethanimidoyl)-2-imino-3-methyl-4-pyridinyl]propanoic acid

3-[3-[(8-carbamoyl-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-3-[1-(2,2-difluoroethanimidoyl)-2-imino-3-methyl-4-pyridinyl]propanoic acid (PubChem CID 146413280) has the molecular formula C29H30F2N6O5S and a molecular weight of 612.66 g/mol. Its IUPAC name is 3-[3-[(8-carbamoyl-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-3-[1-(2,2-difluoroethanimidoyl)-2-imino-3-methyl-4-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(8-carbamoyl-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-3-[1-(2,2-difluoroethanimidoyl)-2-imino-3-methyl-4-pyridinyl]propanoic acid
PubChem CID146413280
Molecular FormulaC29H30F2N6O5S
Molecular Weight612.66 g/mol
Exact Mass612.20
IUPAC Name3-[3-[(8-carbamoyl-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-3-[1-(2,2-difluoroethanimidoyl)-2-imino-3-methyl-4-pyridinyl]propanoic acid
SMILES[H]/N=C(\C(F)F)n1ccc(C(CC(=O)O)c2ccc(C)c(CN3CC4(CC4)Oc4ncc(C(N)=O)cc4S3=O)c2)c(C)/c1=N\[H]
InChIInChI=1S/C29H30F2N6O5S/c1-15-3-4-17(21(11-23(38)39)20-5-8-37(25(32)16(20)2)26(33)24(30)31)9-19(15)13-36-14-29(6-7-29)42-28-22(43(36)41)10-18(12-35-28)27(34)40/h3-5,8-10,12,21,24,32-33H,6-7,11,13-14H2,1-2H3,(H2,34,40)(H,38,39)/b32-25+,33-26+
InChIKeyNHKMONLPJCAXIQ-NUNOFNGCSA-N
XLogP3.23
TPSA175.45 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.66
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-[3-[(8-carbamoyl-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-3-[1-(2,2-difluoroethanimidoyl)-2-imino-3-methyl-4-pyridinyl]propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

US10144731, Example 84
CID 122653429
3-[1-(2,2-difluoroethanimidoyl)-2-imino-3-methyl-4-pyridinyl]-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 146412961
3-[3-[(8-carbamoyl-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
CID 146413281
3-[4-cyano-3-[(8-methyl-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]phenyl]-3-[2-imino-3-methyl-1-(2,2,2-trifluoroethanimidoyl)-4-pyridinyl]propanoic acid
CID 146413372
3-[3-[(8-carbamoyl-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
CID 146413427
(3S)-3-[3-[[(4S)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxolane]-2-yl]methyl]-4-methylphenyl]-3-[2-imino-3-methyl-1-(2,2,2-trifluoroethanimidoyl)-4-pyridinyl]-2,2-dimethylpropanoic acid
CID 164933799
3-[4-Methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid
CID 123608390
3-[3-[(1,1-Dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid
CID 137386790
2-[(2-methylphenyl)methyl]-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-8-carboxamide
CID 146413607
3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]propanoic acid
CID 176030652

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(8-carbamoyl-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-3-[1-(2,2-difluoroethanimidoyl)-2-imino-3-methyl-4-pyridinyl]propanoic acid?
The IUPAC name of 3-[3-[(8-carbamoyl-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-3-[1-(2,2-difluoroethanimidoyl)-2-imino-3-methyl-4-pyridinyl]propanoic acid (CID 146413280) is 3-[3-[(8-carbamoyl-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-3-[1-(2,2-difluoroethanimidoyl)-2-imino-3-methyl-4-pyridinyl]propanoic acid.
What is the SMILES notation for 3-[3-[(8-carbamoyl-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-3-[1-(2,2-difluoroethanimidoyl)-2-imino-3-methyl-4-pyridinyl]propanoic acid?
The canonical SMILES for 3-[3-[(8-carbamoyl-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-3-[1-(2,2-difluoroethanimidoyl)-2-imino-3-methyl-4-pyridinyl]propanoic acid is [H]/N=C(\C(F)F)n1ccc(C(CC(=O)O)c2ccc(C)c(CN3CC4(CC4)Oc4ncc(C(N)=O)cc4S3=O)c2)c(C)/c1=N\[H].
What is the InChIKey of 3-[3-[(8-carbamoyl-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-3-[1-(2,2-difluoroethanimidoyl)-2-imino-3-methyl-4-pyridinyl]propanoic acid?
The InChIKey is NHKMONLPJCAXIQ-NUNOFNGCSA-N. The full InChI is InChI=1S/C29H30F2N6O5S/c1-15-3-4-17(21(11-23(38)39)20-5-8-37(25(32)16(20)2)26(33)24(30)31)9-19(15)13-36-14-29(6-7-29)42-28-22(43(36)41)10-18(12-35-28)27(34)40/h3-5,8-10,12,21,24,32-33H,6-7,11,13-14H2,1-2H3,(H2,34,40)(H,38,39)/b32-25+,33-26+.
What are the key properties of 3-[3-[(8-carbamoyl-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-3-[1-(2,2-difluoroethanimidoyl)-2-imino-3-methyl-4-pyridinyl]propanoic acid?
3-[3-[(8-carbamoyl-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-3-[1-(2,2-difluoroethanimidoyl)-2-imino-3-methyl-4-pyridinyl]propanoic acid has a molecular weight of 612.66 g/mol, XLogP of 3.23, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(8-carbamoyl-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-3-[1-(2,2-difluoroethanimidoyl)-2-imino-3-methyl-4-pyridinyl]propanoic acid is sourced from PubChem (CID 146413280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).