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

C28H30N6O6S — CID 146399308

IUPAC(3S)-3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-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(COC5)Oc5ncccc5S4(=O)=O)n3)ccc21
InChIInChI=1S/C28H30N6O6S/c1-4-34-23-10-8-19(18(3)26(23)31-32-34)20(12-25(35)36)21-9-7-17(2)22(30-21)13-33-14-28(15-39-16-28)40-27-24(41(33,37)38)6-5-11-29-27/h5-11,20H,4,12-16H2,1-3H3,(H,35,36)/t20-/m0/s1
InChIKeyLMQUBMLJZUWJRA-FQEVSTJZSA-N
MW578.65 g/mol
LogP2.82
Rot. Bonds7

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

(3S)-3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid (PubChem CID 146399308) has the molecular formula C28H30N6O6S and a molecular weight of 578.65 g/mol. Its IUPAC name is (3S)-3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
PubChem CID146399308
Molecular FormulaC28H30N6O6S
Molecular Weight578.65 g/mol
Exact Mass578.19
IUPAC Name(3S)-3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-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(COC5)Oc5ncccc5S4(=O)=O)n3)ccc21
InChIInChI=1S/C28H30N6O6S/c1-4-34-23-10-8-19(18(3)26(23)31-32-34)20(12-25(35)36)21-9-7-17(2)22(30-21)13-33-14-28(15-39-16-28)40-27-24(41(33,37)38)6-5-11-29-27/h5-11,20H,4,12-16H2,1-3H3,(H,35,36)/t20-/m0/s1
InChIKeyLMQUBMLJZUWJRA-FQEVSTJZSA-N
XLogP2.82
TPSA149.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.65
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid?
The IUPAC name of (3S)-3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid (CID 146399308) is (3S)-3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid.
What is the SMILES notation for (3S)-3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid?
The canonical SMILES for (3S)-3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-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(COC5)Oc5ncccc5S4(=O)=O)n3)ccc21.
What is the InChIKey of (3S)-3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid?
The InChIKey is LMQUBMLJZUWJRA-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H30N6O6S/c1-4-34-23-10-8-19(18(3)26(23)31-32-34)20(12-25(35)36)21-9-7-17(2)22(30-21)13-33-14-28(15-39-16-28)40-27-24(41(33,37)38)6-5-11-29-27/h5-11,20H,4,12-16H2,1-3H3,(H,35,36)/t20-/m0/s1.
What are the key properties of (3S)-3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid?
(3S)-3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid has a molecular weight of 578.65 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid is sourced from PubChem (CID 146399308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).