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

C32H34N6O4S — CID 169261295

IUPAC(3S)-3-[7-[[(2R)-2-cyclopropyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-2,2-dimethylpropanoic acid
SMILESCc1c([C@H](c2cc(CN3Cc4[nH]c(=O)ccc4O[C@H](C4CC4)C3)c3sccc3c2)C(C)(C)C(=O)O)cnc2c1nnn2C
InChIInChI=1S/C32H34N6O4S/c1-17-22(13-33-30-28(17)35-36-37(30)4)27(32(2,3)31(40)41)20-11-19-9-10-43-29(19)21(12-20)14-38-15-23-24(7-8-26(39)34-23)42-25(16-38)18-5-6-18/h7-13,18,25,27H,5-6,14-16H2,1-4H3,(H,34,39)(H,40,41)/t25-,27-/m0/s1
InChIKeyFMOYQNQOHAGTHF-BDYUSTAISA-N
MW598.73 g/mol
LogP4.99
Rot. Bonds7

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

(3S)-3-[7-[[(2R)-2-cyclopropyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-2,2-dimethylpropanoic acid (PubChem CID 169261295) has the molecular formula C32H34N6O4S and a molecular weight of 598.73 g/mol. Its IUPAC name is (3S)-3-[7-[[(2R)-2-cyclopropyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[7-[[(2R)-2-cyclopropyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-2,2-dimethylpropanoic acid
PubChem CID169261295
Molecular FormulaC32H34N6O4S
Molecular Weight598.73 g/mol
Exact Mass598.24
IUPAC Name(3S)-3-[7-[[(2R)-2-cyclopropyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-2,2-dimethylpropanoic acid
SMILESCc1c([C@H](c2cc(CN3Cc4[nH]c(=O)ccc4O[C@H](C4CC4)C3)c3sccc3c2)C(C)(C)C(=O)O)cnc2c1nnn2C
InChIInChI=1S/C32H34N6O4S/c1-17-22(13-33-30-28(17)35-36-37(30)4)27(32(2,3)31(40)41)20-11-19-9-10-43-29(19)21(12-20)14-38-15-23-24(7-8-26(39)34-23)42-25(16-38)18-5-6-18/h7-13,18,25,27H,5-6,14-16H2,1-4H3,(H,34,39)(H,40,41)/t25-,27-/m0/s1
InChIKeyFMOYQNQOHAGTHF-BDYUSTAISA-N
XLogP4.99
TPSA126.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.73
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[7-[[(2R)-2-cyclopropyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of (3S)-3-[7-[[(2R)-2-cyclopropyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-2,2-dimethylpropanoic acid (CID 169261295) is (3S)-3-[7-[[(2R)-2-cyclopropyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for (3S)-3-[7-[[(2R)-2-cyclopropyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for (3S)-3-[7-[[(2R)-2-cyclopropyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-2,2-dimethylpropanoic acid is Cc1c([C@H](c2cc(CN3Cc4[nH]c(=O)ccc4O[C@H](C4CC4)C3)c3sccc3c2)C(C)(C)C(=O)O)cnc2c1nnn2C.
What is the InChIKey of (3S)-3-[7-[[(2R)-2-cyclopropyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-2,2-dimethylpropanoic acid?
The InChIKey is FMOYQNQOHAGTHF-BDYUSTAISA-N. The full InChI is InChI=1S/C32H34N6O4S/c1-17-22(13-33-30-28(17)35-36-37(30)4)27(32(2,3)31(40)41)20-11-19-9-10-43-29(19)21(12-20)14-38-15-23-24(7-8-26(39)34-23)42-25(16-38)18-5-6-18/h7-13,18,25,27H,5-6,14-16H2,1-4H3,(H,34,39)(H,40,41)/t25-,27-/m0/s1.
What are the key properties of (3S)-3-[7-[[(2R)-2-cyclopropyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-2,2-dimethylpropanoic acid?
(3S)-3-[7-[[(2R)-2-cyclopropyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-2,2-dimethylpropanoic acid has a molecular weight of 598.73 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[7-[[(2R)-2-cyclopropyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 169261295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).