(3R)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4,7-trimethylbenzotriazol-5-yl)propanoic acid

C32H35N5O3S — CID 169261892

IUPAC(3R)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4,7-trimethylbenzotriazol-5-yl)propanoic acid
SMILESCC[C@@H]1CN(Cc2cc([C@@H](CC(=O)O)c3cc(C)c4c(nnn4C)c3C)cc3ccsc23)[C@@H](C)c2ncccc2O1
InChIInChI=1S/C32H35N5O3S/c1-6-24-17-37(20(4)30-27(40-24)8-7-10-33-30)16-23-14-22(13-21-9-11-41-32(21)23)26(15-28(38)39)25-12-18(2)31-29(19(25)3)34-35-36(31)5/h7-14,20,24,26H,6,15-17H2,1-5H3,(H,38,39)/t20-,24+,26+/m0/s1
InChIKeyLQNALTNDHIMDEH-HQCZVFHSSA-N
MW569.73 g/mol
LogP6.54
Rot. Bonds7

About (3R)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4,7-trimethylbenzotriazol-5-yl)propanoic acid

(3R)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4,7-trimethylbenzotriazol-5-yl)propanoic acid (PubChem CID 169261892) has the molecular formula C32H35N5O3S and a molecular weight of 569.73 g/mol. Its IUPAC name is (3R)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4,7-trimethylbenzotriazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4,7-trimethylbenzotriazol-5-yl)propanoic acid
PubChem CID169261892
Molecular FormulaC32H35N5O3S
Molecular Weight569.73 g/mol
Exact Mass569.25
IUPAC Name(3R)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4,7-trimethylbenzotriazol-5-yl)propanoic acid
SMILESCC[C@@H]1CN(Cc2cc([C@@H](CC(=O)O)c3cc(C)c4c(nnn4C)c3C)cc3ccsc23)[C@@H](C)c2ncccc2O1
InChIInChI=1S/C32H35N5O3S/c1-6-24-17-37(20(4)30-27(40-24)8-7-10-33-30)16-23-14-22(13-21-9-11-41-32(21)23)26(15-28(38)39)25-12-18(2)31-29(19(25)3)34-35-36(31)5/h7-14,20,24,26H,6,15-17H2,1-5H3,(H,38,39)/t20-,24+,26+/m0/s1
InChIKeyLQNALTNDHIMDEH-HQCZVFHSSA-N
XLogP6.54
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.73
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4,7-trimethylbenzotriazol-5-yl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4,7-trimethylbenzotriazol-5-yl)propanoic acid?
The IUPAC name of (3R)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4,7-trimethylbenzotriazol-5-yl)propanoic acid (CID 169261892) is (3R)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4,7-trimethylbenzotriazol-5-yl)propanoic acid.
What is the SMILES notation for (3R)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4,7-trimethylbenzotriazol-5-yl)propanoic acid?
The canonical SMILES for (3R)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4,7-trimethylbenzotriazol-5-yl)propanoic acid is CC[C@@H]1CN(Cc2cc([C@@H](CC(=O)O)c3cc(C)c4c(nnn4C)c3C)cc3ccsc23)[C@@H](C)c2ncccc2O1.
What is the InChIKey of (3R)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4,7-trimethylbenzotriazol-5-yl)propanoic acid?
The InChIKey is LQNALTNDHIMDEH-HQCZVFHSSA-N. The full InChI is InChI=1S/C32H35N5O3S/c1-6-24-17-37(20(4)30-27(40-24)8-7-10-33-30)16-23-14-22(13-21-9-11-41-32(21)23)26(15-28(38)39)25-12-18(2)31-29(19(25)3)34-35-36(31)5/h7-14,20,24,26H,6,15-17H2,1-5H3,(H,38,39)/t20-,24+,26+/m0/s1.
What are the key properties of (3R)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4,7-trimethylbenzotriazol-5-yl)propanoic acid?
(3R)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4,7-trimethylbenzotriazol-5-yl)propanoic acid has a molecular weight of 569.73 g/mol, XLogP of 6.54, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4,7-trimethylbenzotriazol-5-yl)propanoic acid is sourced from PubChem (CID 169261892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).