(3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(3S)-3-methyl-7-oxospiro[5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepine-2,1'-cyclopropane]-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid

C31H31N5O4S — CID 169261562

IUPAC(3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(3S)-3-methyl-7-oxospiro[5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepine-2,1'-cyclopropane]-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid
SMILESCc1c([C@H](CC(=O)O)c2cc(CN3Cc4[nH]c(=O)ccc4OC4(CC4)[C@@H]3C)c3sccc3c2)ccc2c1nnn2C
InChIInChI=1S/C31H31N5O4S/c1-17-22(4-5-25-29(17)33-34-35(25)3)23(14-28(38)39)20-12-19-8-11-41-30(19)21(13-20)15-36-16-24-26(6-7-27(37)32-24)40-31(9-10-31)18(36)2/h4-8,11-13,18,23H,9-10,14-16H2,1-3H3,(H,32,37)(H,38,39)/t18-,23+/m0/s1
InChIKeyKSXFFXVOQPYRRD-FDDCHVKYSA-N
MW569.69 g/mol
LogP5.10
Rot. Bonds6

About (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(3S)-3-methyl-7-oxospiro[5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepine-2,1'-cyclopropane]-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid

(3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(3S)-3-methyl-7-oxospiro[5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepine-2,1'-cyclopropane]-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid (PubChem CID 169261562) has the molecular formula C31H31N5O4S and a molecular weight of 569.69 g/mol. Its IUPAC name is (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(3S)-3-methyl-7-oxospiro[5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepine-2,1'-cyclopropane]-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid.

Molecular Properties

Compound Name(3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(3S)-3-methyl-7-oxospiro[5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepine-2,1'-cyclopropane]-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid
PubChem CID169261562
Molecular FormulaC31H31N5O4S
Molecular Weight569.69 g/mol
Exact Mass569.21
IUPAC Name(3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(3S)-3-methyl-7-oxospiro[5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepine-2,1'-cyclopropane]-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid
SMILESCc1c([C@H](CC(=O)O)c2cc(CN3Cc4[nH]c(=O)ccc4OC4(CC4)[C@@H]3C)c3sccc3c2)ccc2c1nnn2C
InChIInChI=1S/C31H31N5O4S/c1-17-22(4-5-25-29(17)33-34-35(25)3)23(14-28(38)39)20-12-19-8-11-41-30(19)21(13-20)15-36-16-24-26(6-7-27(37)32-24)40-31(9-10-31)18(36)2/h4-8,11-13,18,23H,9-10,14-16H2,1-3H3,(H,32,37)(H,38,39)/t18-,23+/m0/s1
InChIKeyKSXFFXVOQPYRRD-FDDCHVKYSA-N
XLogP5.10
TPSA113.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.69
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(3S)-3-methyl-7-oxospiro[5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepine-2,1'-cyclopropane]-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-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(3S)-3-methyl-7-oxospiro[5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepine-2,1'-cyclopropane]-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid?
The IUPAC name of (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(3S)-3-methyl-7-oxospiro[5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepine-2,1'-cyclopropane]-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid (CID 169261562) is (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(3S)-3-methyl-7-oxospiro[5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepine-2,1'-cyclopropane]-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid.
What is the SMILES notation for (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(3S)-3-methyl-7-oxospiro[5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepine-2,1'-cyclopropane]-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid?
The canonical SMILES for (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(3S)-3-methyl-7-oxospiro[5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepine-2,1'-cyclopropane]-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid is Cc1c([C@H](CC(=O)O)c2cc(CN3Cc4[nH]c(=O)ccc4OC4(CC4)[C@@H]3C)c3sccc3c2)ccc2c1nnn2C.
What is the InChIKey of (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(3S)-3-methyl-7-oxospiro[5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepine-2,1'-cyclopropane]-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid?
The InChIKey is KSXFFXVOQPYRRD-FDDCHVKYSA-N. The full InChI is InChI=1S/C31H31N5O4S/c1-17-22(4-5-25-29(17)33-34-35(25)3)23(14-28(38)39)20-12-19-8-11-41-30(19)21(13-20)15-36-16-24-26(6-7-27(37)32-24)40-31(9-10-31)18(36)2/h4-8,11-13,18,23H,9-10,14-16H2,1-3H3,(H,32,37)(H,38,39)/t18-,23+/m0/s1.
What are the key properties of (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(3S)-3-methyl-7-oxospiro[5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepine-2,1'-cyclopropane]-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid?
(3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(3S)-3-methyl-7-oxospiro[5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepine-2,1'-cyclopropane]-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid has a molecular weight of 569.69 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(3S)-3-methyl-7-oxospiro[5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepine-2,1'-cyclopropane]-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid is sourced from PubChem (CID 169261562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).