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

C29H27F3N6O4S — CID 146413372

IUPAC3-[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
SMILES[H]/N=C(/n1ccc(C(CC(=O)O)c2ccc(C#N)c(CN3CC4(CC4)Oc4ncc(C)cc4S3=O)c2)c(C)/c1=N\[H])C(F)(F)F
InChIInChI=1S/C29H27F3N6O4S/c1-16-9-23-26(36-13-16)42-28(6-7-28)15-37(43(23)41)14-20-10-18(3-4-19(20)12-33)22(11-24(39)40)21-5-8-38(25(34)17(21)2)27(35)29(30,31)32/h3-5,8-10,13,22,34-35H,6-7,11,14-15H2,1-2H3,(H,39,40)/b34-25+,35-27+
InChIKeyWZSSIJTTYPMQCU-UDRKUPDBSA-N
MW612.63 g/mol
LogP4.30
Rot. Bonds6

About 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

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 (PubChem CID 146413372) has the molecular formula C29H27F3N6O4S and a molecular weight of 612.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID146413372
Molecular FormulaC29H27F3N6O4S
Molecular Weight612.63 g/mol
Exact Mass612.18
IUPAC Name3-[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
SMILES[H]/N=C(/n1ccc(C(CC(=O)O)c2ccc(C#N)c(CN3CC4(CC4)Oc4ncc(C)cc4S3=O)c2)c(C)/c1=N\[H])C(F)(F)F
InChIInChI=1S/C29H27F3N6O4S/c1-16-9-23-26(36-13-16)42-28(6-7-28)15-37(43(23)41)14-20-10-18(3-4-19(20)12-33)22(11-24(39)40)21-5-8-38(25(34)17(21)2)27(35)29(30,31)32/h3-5,8-10,13,22,34-35H,6-7,11,14-15H2,1-2H3,(H,39,40)/b34-25+,35-27+
InChIKeyWZSSIJTTYPMQCU-UDRKUPDBSA-N
XLogP4.30
TPSA156.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.63
LogP ≤ 54.30
H-Bond Donors ≤ 53
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-[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(/n1ccc(C(CC(=O)O)c2ccc(C#N)c(CN3CC4(CC4)Oc4ncc(C)cc4S3=O)c2)c(C)/c1=N\[H])C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is WZSSIJTTYPMQCU-UDRKUPDBSA-N. The full InChI is InChI=1S/C29H27F3N6O4S/c1-16-9-23-26(36-13-16)42-28(6-7-28)15-37(43(23)41)14-20-10-18(3-4-19(20)12-33)22(11-24(39)40)21-5-8-38(25(34)17(21)2)27(35)29(30,31)32/h3-5,8-10,13,22,34-35H,6-7,11,14-15H2,1-2H3,(H,39,40)/b34-25+,35-27+.
What are the key properties of 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?
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 has a molecular weight of 612.63 g/mol, XLogP of 4.30, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146413372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).