(3R)-3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid

C28H30N6O5S — CID 146399535

IUPAC(3R)-3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
SMILESCCn1nnc2c(C)c([C@@H](CC(=O)O)c3ccc(C)c(CN4CC5(CC5)Oc5ncccc5S4(=O)=O)n3)ccc21
InChIInChI=1S/C28H30N6O5S/c1-4-34-23-10-8-19(18(3)26(23)31-32-34)20(14-25(35)36)21-9-7-17(2)22(30-21)15-33-16-28(11-12-28)39-27-24(40(33,37)38)6-5-13-29-27/h5-10,13,20H,4,11-12,14-16H2,1-3H3,(H,35,36)/t20-/m1/s1
InChIKeyKMLWUTQLBMWPRY-HXUWFJFHSA-N
MW562.65 g/mol
LogP3.58
Rot. Bonds7

About (3R)-3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid

(3R)-3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid (PubChem CID 146399535) has the molecular formula C28H30N6O5S and a molecular weight of 562.65 g/mol. Its IUPAC name is (3R)-3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
PubChem CID146399535
Molecular FormulaC28H30N6O5S
Molecular Weight562.65 g/mol
Exact Mass562.20
IUPAC Name(3R)-3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
SMILESCCn1nnc2c(C)c([C@@H](CC(=O)O)c3ccc(C)c(CN4CC5(CC5)Oc5ncccc5S4(=O)=O)n3)ccc21
InChIInChI=1S/C28H30N6O5S/c1-4-34-23-10-8-19(18(3)26(23)31-32-34)20(14-25(35)36)21-9-7-17(2)22(30-21)15-33-16-28(11-12-28)39-27-24(40(33,37)38)6-5-13-29-27/h5-10,13,20H,4,11-12,14-16H2,1-3H3,(H,35,36)/t20-/m1/s1
InChIKeyKMLWUTQLBMWPRY-HXUWFJFHSA-N
XLogP3.58
TPSA140.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.65
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3R)-3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid with MolForge

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Related Compounds

US10947252, Example 249
CID 146372161
US10947252, Example 417
CID 146372565
US10947252, Example 418
CID 146399355
US10947252, Example 251
CID 146399618
US10947252, Example 250
CID 146399696
US10144731, Example 69
CID 118170503
US10947252, Example 61
CID 146372325
US10947252, Example 174
CID 146372346
US10947252, Example 327
CID 146372421
US10947252, Example 252
CID 146372487
US10947252, Example 227
CID 146372729
US10947252, Example 150
CID 146372734

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid?
The IUPAC name of (3R)-3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid (CID 146399535) is (3R)-3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid.
What is the SMILES notation for (3R)-3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid?
The canonical SMILES for (3R)-3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid is CCn1nnc2c(C)c([C@@H](CC(=O)O)c3ccc(C)c(CN4CC5(CC5)Oc5ncccc5S4(=O)=O)n3)ccc21.
What is the InChIKey of (3R)-3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid?
The InChIKey is KMLWUTQLBMWPRY-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H30N6O5S/c1-4-34-23-10-8-19(18(3)26(23)31-32-34)20(14-25(35)36)21-9-7-17(2)22(30-21)15-33-16-28(11-12-28)39-27-24(40(33,37)38)6-5-13-29-27/h5-10,13,20H,4,11-12,14-16H2,1-3H3,(H,35,36)/t20-/m1/s1.
What are the key properties of (3R)-3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid?
(3R)-3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid has a molecular weight of 562.65 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid is sourced from PubChem (CID 146399535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).