(3R)-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid

C30H32N6O4S — CID 169261756

IUPAC(3R)-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid
SMILESCC[C@@H]1CN(Cc2cc([C@@H](CC(=O)O)c3cnc4c(nnn4C)c3C)cc3ccsc23)[C@@H](C)c2[nH]c(=O)ccc2O1
InChIInChI=1S/C30H32N6O4S/c1-5-21-15-36(17(3)28-24(40-21)6-7-25(37)32-28)14-20-11-19(10-18-8-9-41-29(18)20)22(12-26(38)39)23-13-31-30-27(16(23)2)33-34-35(30)4/h6-11,13,17,21-22H,5,12,14-15H2,1-4H3,(H,32,37)(H,38,39)/t17-,21+,22+/m0/s1
InChIKeyLHDQJQCAWVPBNS-MTNREXPMSA-N
MW572.69 g/mol
LogP4.92
Rot. Bonds7

About (3R)-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid

(3R)-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid (PubChem CID 169261756) has the molecular formula C30H32N6O4S and a molecular weight of 572.69 g/mol. Its IUPAC name is (3R)-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid.

Molecular Properties

Compound Name(3R)-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid
PubChem CID169261756
Molecular FormulaC30H32N6O4S
Molecular Weight572.69 g/mol
Exact Mass572.22
IUPAC Name(3R)-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid
SMILESCC[C@@H]1CN(Cc2cc([C@@H](CC(=O)O)c3cnc4c(nnn4C)c3C)cc3ccsc23)[C@@H](C)c2[nH]c(=O)ccc2O1
InChIInChI=1S/C30H32N6O4S/c1-5-21-15-36(17(3)28-24(40-21)6-7-25(37)32-28)14-20-11-19(10-18-8-9-41-29(18)20)22(12-26(38)39)23-13-31-30-27(16(23)2)33-34-35(30)4/h6-11,13,17,21-22H,5,12,14-15H2,1-4H3,(H,32,37)(H,38,39)/t17-,21+,22+/m0/s1
InChIKeyLHDQJQCAWVPBNS-MTNREXPMSA-N
XLogP4.92
TPSA126.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.69
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3R)-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid?
The IUPAC name of (3R)-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid (CID 169261756) is (3R)-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid.
What is the SMILES notation for (3R)-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid?
The canonical SMILES for (3R)-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid is CC[C@@H]1CN(Cc2cc([C@@H](CC(=O)O)c3cnc4c(nnn4C)c3C)cc3ccsc23)[C@@H](C)c2[nH]c(=O)ccc2O1.
What is the InChIKey of (3R)-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid?
The InChIKey is LHDQJQCAWVPBNS-MTNREXPMSA-N. The full InChI is InChI=1S/C30H32N6O4S/c1-5-21-15-36(17(3)28-24(40-21)6-7-25(37)32-28)14-20-11-19(10-18-8-9-41-29(18)20)22(12-26(38)39)23-13-31-30-27(16(23)2)33-34-35(30)4/h6-11,13,17,21-22H,5,12,14-15H2,1-4H3,(H,32,37)(H,38,39)/t17-,21+,22+/m0/s1.
What are the key properties of (3R)-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid?
(3R)-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid has a molecular weight of 572.69 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid is sourced from PubChem (CID 169261756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).