(3S)-3-[6-[(1,1-dioxospiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-oxetane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid

C29H31N5O6S — CID 146399307

IUPAC(3S)-3-[6-[(1,1-dioxospiro[3H-5,1λ6,2-benzoxathiazepine-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)Oc5ccccc5S4(=O)=O)n3)ccc21
InChIInChI=1S/C29H31N5O6S/c1-4-34-24-12-10-20(19(3)28(24)31-32-34)21(13-27(35)36)22-11-9-18(2)23(30-22)14-33-15-29(16-39-17-29)40-25-7-5-6-8-26(25)41(33,37)38/h5-12,21H,4,13-17H2,1-3H3,(H,35,36)/t21-/m0/s1
InChIKeyNVTPQMGCGHVFCU-NRFANRHFSA-N
MW577.66 g/mol
LogP3.42
Rot. Bonds7

About (3S)-3-[6-[(1,1-dioxospiro[3H-5,1λ6,2-benzoxathiazepine-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-5,1λ6,2-benzoxathiazepine-4,3'-oxetane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid (PubChem CID 146399307) has the molecular formula C29H31N5O6S and a molecular weight of 577.66 g/mol. Its IUPAC name is (3S)-3-[6-[(1,1-dioxospiro[3H-5,1λ6,2-benzoxathiazepine-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-5,1λ6,2-benzoxathiazepine-4,3'-oxetane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
PubChem CID146399307
Molecular FormulaC29H31N5O6S
Molecular Weight577.66 g/mol
Exact Mass577.20
IUPAC Name(3S)-3-[6-[(1,1-dioxospiro[3H-5,1λ6,2-benzoxathiazepine-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)Oc5ccccc5S4(=O)=O)n3)ccc21
InChIInChI=1S/C29H31N5O6S/c1-4-34-24-12-10-20(19(3)28(24)31-32-34)21(13-27(35)36)22-11-9-18(2)23(30-22)14-33-15-29(16-39-17-29)40-25-7-5-6-8-26(25)41(33,37)38/h5-12,21H,4,13-17H2,1-3H3,(H,35,36)/t21-/m0/s1
InChIKeyNVTPQMGCGHVFCU-NRFANRHFSA-N
XLogP3.42
TPSA136.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.66
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3S)-3-[6-[(1,1-dioxospiro[3H-5,1λ6,2-benzoxathiazepine-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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Related Compounds

KI-696
CID 118170767
US10144731, Example 57
CID 118169882
KI696 isomer
CID 118169940
US10144731, Example 14
CID 118170010
US10144731, Example 13
CID 118170387
US10144731, Example 62
CID 118170433
US10144731, Example 5
CID 122653346
US10144731, Example 4
CID 122653376
US10947252, Example 417
CID 146372565
US10947252, Example 418
CID 146399355
US10144731, Example 68
CID 118169891
US10144731, Example 211
CID 118170032

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-[(1,1-dioxospiro[3H-5,1λ6,2-benzoxathiazepine-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-5,1λ6,2-benzoxathiazepine-4,3'-oxetane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid (CID 146399307) is (3S)-3-[6-[(1,1-dioxospiro[3H-5,1λ6,2-benzoxathiazepine-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-5,1λ6,2-benzoxathiazepine-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-5,1λ6,2-benzoxathiazepine-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)Oc5ccccc5S4(=O)=O)n3)ccc21.
What is the InChIKey of (3S)-3-[6-[(1,1-dioxospiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-oxetane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid?
The InChIKey is NVTPQMGCGHVFCU-NRFANRHFSA-N. The full InChI is InChI=1S/C29H31N5O6S/c1-4-34-24-12-10-20(19(3)28(24)31-32-34)21(13-27(35)36)22-11-9-18(2)23(30-22)14-33-15-29(16-39-17-29)40-25-7-5-6-8-26(25)41(33,37)38/h5-12,21H,4,13-17H2,1-3H3,(H,35,36)/t21-/m0/s1.
What are the key properties of (3S)-3-[6-[(1,1-dioxospiro[3H-5,1λ6,2-benzoxathiazepine-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-5,1λ6,2-benzoxathiazepine-4,3'-oxetane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid has a molecular weight of 577.66 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[6-[(1,1-dioxospiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-oxetane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid is sourced from PubChem (CID 146399307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).