ethyl (3S)-3-[7-[[(2R)-2,5-diethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)propanoate

C34H41N5O3S — CID 176510895

IUPACethyl (3S)-3-[7-[[(2R)-2,5-diethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)propanoate
SMILESCCOC(=O)C[C@@H](c1cc(CN2C[C@@H](CC)Oc3cccnc3C2CC)c2sccc2c1)c1ccc2c(c1C)NNN2C
InChIInChI=1S/C34H41N5O3S/c1-6-25-20-39(28(7-2)33-30(42-25)10-9-14-35-33)19-24-17-23(16-22-13-15-43-34(22)24)27(18-31(40)41-8-3)26-11-12-29-32(21(26)4)36-37-38(29)5/h9-17,25,27-28,36-37H,6-8,18-20H2,1-5H3/t25-,27+,28?/m1/s1
InChIKeyZBEUZAJQUKOKRV-PDUXWKPJSA-N
MW599.80 g/mol
LogP7.10
Rot. Bonds9

About ethyl (3S)-3-[7-[[(2R)-2,5-diethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)propanoate

ethyl (3S)-3-[7-[[(2R)-2,5-diethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)propanoate (PubChem CID 176510895) has the molecular formula C34H41N5O3S and a molecular weight of 599.80 g/mol. Its IUPAC name is ethyl (3S)-3-[7-[[(2R)-2,5-diethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[7-[[(2R)-2,5-diethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)propanoate
PubChem CID176510895
Molecular FormulaC34H41N5O3S
Molecular Weight599.80 g/mol
Exact Mass599.29
IUPAC Nameethyl (3S)-3-[7-[[(2R)-2,5-diethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)propanoate
SMILESCCOC(=O)C[C@@H](c1cc(CN2C[C@@H](CC)Oc3cccnc3C2CC)c2sccc2c1)c1ccc2c(c1C)NNN2C
InChIInChI=1S/C34H41N5O3S/c1-6-25-20-39(28(7-2)33-30(42-25)10-9-14-35-33)19-24-17-23(16-22-13-15-43-34(22)24)27(18-31(40)41-8-3)26-11-12-29-32(21(26)4)36-37-38(29)5/h9-17,25,27-28,36-37H,6-8,18-20H2,1-5H3/t25-,27+,28?/m1/s1
InChIKeyZBEUZAJQUKOKRV-PDUXWKPJSA-N
XLogP7.10
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.80
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl (3S)-3-[7-[[(2R)-2,5-diethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[7-[[(2R)-2,5-diethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)propanoate?
The IUPAC name of ethyl (3S)-3-[7-[[(2R)-2,5-diethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)propanoate (CID 176510895) is ethyl (3S)-3-[7-[[(2R)-2,5-diethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)propanoate.
What is the SMILES notation for ethyl (3S)-3-[7-[[(2R)-2,5-diethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)propanoate?
The canonical SMILES for ethyl (3S)-3-[7-[[(2R)-2,5-diethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)propanoate is CCOC(=O)C[C@@H](c1cc(CN2C[C@@H](CC)Oc3cccnc3C2CC)c2sccc2c1)c1ccc2c(c1C)NNN2C.
What is the InChIKey of ethyl (3S)-3-[7-[[(2R)-2,5-diethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)propanoate?
The InChIKey is ZBEUZAJQUKOKRV-PDUXWKPJSA-N. The full InChI is InChI=1S/C34H41N5O3S/c1-6-25-20-39(28(7-2)33-30(42-25)10-9-14-35-33)19-24-17-23(16-22-13-15-43-34(22)24)27(18-31(40)41-8-3)26-11-12-29-32(21(26)4)36-37-38(29)5/h9-17,25,27-28,36-37H,6-8,18-20H2,1-5H3/t25-,27+,28?/m1/s1.
What are the key properties of ethyl (3S)-3-[7-[[(2R)-2,5-diethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)propanoate?
ethyl (3S)-3-[7-[[(2R)-2,5-diethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)propanoate has a molecular weight of 599.80 g/mol, XLogP of 7.10, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[7-[[(2R)-2,5-diethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)propanoate is sourced from PubChem (CID 176510895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).