(3R)-3-(7-chloro-1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-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]propanoic acid

C31H34ClN5O3S — CID 177083670

IUPAC(3R)-3-(7-chloro-1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-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]propanoic acid
SMILESCC[C@@H]1CN(Cc2cc([C@@H](CC(=O)O)c3cc(Cl)c4c(c3C)NNN4C)cc3ccsc23)[C@@H](C)c2ncccc2O1
InChIInChI=1S/C31H34ClN5O3S/c1-5-22-16-37(18(3)29-26(40-22)7-6-9-33-29)15-21-12-20(11-19-8-10-41-31(19)21)24(14-27(38)39)23-13-25(32)30-28(17(23)2)34-35-36(30)4/h6-13,18,22,24,34-35H,5,14-16H2,1-4H3,(H,38,39)/t18-,22+,24+/m0/s1
InChIKeyQQSBVJCWNWUUSO-KUWBRRTOSA-N
MW592.17 g/mol
LogP6.88
Rot. Bonds7

About (3R)-3-(7-chloro-1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-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]propanoic acid

(3R)-3-(7-chloro-1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-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]propanoic acid (PubChem CID 177083670) has the molecular formula C31H34ClN5O3S and a molecular weight of 592.17 g/mol. Its IUPAC name is (3R)-3-(7-chloro-1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-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]propanoic acid.

Molecular Properties

Compound Name(3R)-3-(7-chloro-1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-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]propanoic acid
PubChem CID177083670
Molecular FormulaC31H34ClN5O3S
Molecular Weight592.17 g/mol
Exact Mass591.21
IUPAC Name(3R)-3-(7-chloro-1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-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]propanoic acid
SMILESCC[C@@H]1CN(Cc2cc([C@@H](CC(=O)O)c3cc(Cl)c4c(c3C)NNN4C)cc3ccsc23)[C@@H](C)c2ncccc2O1
InChIInChI=1S/C31H34ClN5O3S/c1-5-22-16-37(18(3)29-26(40-22)7-6-9-33-29)15-21-12-20(11-19-8-10-41-31(19)21)24(14-27(38)39)23-13-25(32)30-28(17(23)2)34-35-36(30)4/h6-13,18,22,24,34-35H,5,14-16H2,1-4H3,(H,38,39)/t18-,22+,24+/m0/s1
InChIKeyQQSBVJCWNWUUSO-KUWBRRTOSA-N
XLogP6.88
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.17
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3R)-3-(7-chloro-1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-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]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(7-chloro-1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-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]propanoic acid?
The IUPAC name of (3R)-3-(7-chloro-1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-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]propanoic acid (CID 177083670) is (3R)-3-(7-chloro-1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-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]propanoic acid.
What is the SMILES notation for (3R)-3-(7-chloro-1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-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]propanoic acid?
The canonical SMILES for (3R)-3-(7-chloro-1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-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]propanoic acid is CC[C@@H]1CN(Cc2cc([C@@H](CC(=O)O)c3cc(Cl)c4c(c3C)NNN4C)cc3ccsc23)[C@@H](C)c2ncccc2O1.
What is the InChIKey of (3R)-3-(7-chloro-1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-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]propanoic acid?
The InChIKey is QQSBVJCWNWUUSO-KUWBRRTOSA-N. The full InChI is InChI=1S/C31H34ClN5O3S/c1-5-22-16-37(18(3)29-26(40-22)7-6-9-33-29)15-21-12-20(11-19-8-10-41-31(19)21)24(14-27(38)39)23-13-25(32)30-28(17(23)2)34-35-36(30)4/h6-13,18,22,24,34-35H,5,14-16H2,1-4H3,(H,38,39)/t18-,22+,24+/m0/s1.
What are the key properties of (3R)-3-(7-chloro-1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-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]propanoic acid?
(3R)-3-(7-chloro-1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-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]propanoic acid has a molecular weight of 592.17 g/mol, XLogP of 6.88, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(7-chloro-1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-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]propanoic acid is sourced from PubChem (CID 177083670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).