(3R)-3-[7-[[(2R)-7-amino-2-ethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)propanoic acid

C29H31N7O3S — CID 169261597

IUPAC(3R)-3-[7-[[(2R)-7-amino-2-ethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)propanoic acid
SMILESCC[C@@H]1CN(Cc2cc([C@@H](CC(=O)O)c3cnc4c(nnn4C)c3C)cc3ccsc23)Cc2nc(N)ccc2O1
InChIInChI=1S/C29H31N7O3S/c1-4-20-14-36(15-23-24(39-20)5-6-25(30)32-23)13-19-10-18(9-17-7-8-40-28(17)19)21(11-26(37)38)22-12-31-29-27(16(22)2)33-34-35(29)3/h5-10,12,20-21H,4,11,13-15H2,1-3H3,(H2,30,32)(H,37,38)/t20-,21-/m1/s1
InChIKeyUSHDXUGFWYHMIL-NHCUHLMSSA-N
MW557.68 g/mol
LogP4.64
Rot. Bonds7

About (3R)-3-[7-[[(2R)-7-amino-2-ethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)propanoic acid

(3R)-3-[7-[[(2R)-7-amino-2-ethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)propanoic acid (PubChem CID 169261597) has the molecular formula C29H31N7O3S and a molecular weight of 557.68 g/mol. Its IUPAC name is (3R)-3-[7-[[(2R)-7-amino-2-ethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-[7-[[(2R)-7-amino-2-ethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)propanoic acid
PubChem CID169261597
Molecular FormulaC29H31N7O3S
Molecular Weight557.68 g/mol
Exact Mass557.22
IUPAC Name(3R)-3-[7-[[(2R)-7-amino-2-ethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)propanoic acid
SMILESCC[C@@H]1CN(Cc2cc([C@@H](CC(=O)O)c3cnc4c(nnn4C)c3C)cc3ccsc23)Cc2nc(N)ccc2O1
InChIInChI=1S/C29H31N7O3S/c1-4-20-14-36(15-23-24(39-20)5-6-25(30)32-23)13-19-10-18(9-17-7-8-40-28(17)19)21(11-26(37)38)22-12-31-29-27(16(22)2)33-34-35(29)3/h5-10,12,20-21H,4,11,13-15H2,1-3H3,(H2,30,32)(H,37,38)/t20-,21-/m1/s1
InChIKeyUSHDXUGFWYHMIL-NHCUHLMSSA-N
XLogP4.64
TPSA132.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.68
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[7-[[(2R)-7-amino-2-ethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)propanoic acid?
The IUPAC name of (3R)-3-[7-[[(2R)-7-amino-2-ethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)propanoic acid (CID 169261597) is (3R)-3-[7-[[(2R)-7-amino-2-ethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)propanoic acid.
What is the SMILES notation for (3R)-3-[7-[[(2R)-7-amino-2-ethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)propanoic acid?
The canonical SMILES for (3R)-3-[7-[[(2R)-7-amino-2-ethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)propanoic acid is CC[C@@H]1CN(Cc2cc([C@@H](CC(=O)O)c3cnc4c(nnn4C)c3C)cc3ccsc23)Cc2nc(N)ccc2O1.
What is the InChIKey of (3R)-3-[7-[[(2R)-7-amino-2-ethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)propanoic acid?
The InChIKey is USHDXUGFWYHMIL-NHCUHLMSSA-N. The full InChI is InChI=1S/C29H31N7O3S/c1-4-20-14-36(15-23-24(39-20)5-6-25(30)32-23)13-19-10-18(9-17-7-8-40-28(17)19)21(11-26(37)38)22-12-31-29-27(16(22)2)33-34-35(29)3/h5-10,12,20-21H,4,11,13-15H2,1-3H3,(H2,30,32)(H,37,38)/t20-,21-/m1/s1.
What are the key properties of (3R)-3-[7-[[(2R)-7-amino-2-ethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)propanoic acid?
(3R)-3-[7-[[(2R)-7-amino-2-ethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)propanoic acid has a molecular weight of 557.68 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[7-[[(2R)-7-amino-2-ethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)propanoic acid is sourced from PubChem (CID 169261597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).