(3S,6R,9aS)-6-[[1-carboxy-5-(1,3-dioxoisoindol-2-yl)pentyl]amino]-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylic acid

C23H27N3O7S — CID 56635447

IUPAC(3S,6R,9aS)-6-[[1-carboxy-5-(1,3-dioxoisoindol-2-yl)pentyl]amino]-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylic acid
SMILESO=C(O)C(CCCCN1C(=O)c2ccccc2C1=O)N[C@@H]1CCC[C@@H]2SC[C@H](C(=O)O)N2C1=O
InChIInChI=1S/C23H27N3O7S/c27-19-13-6-1-2-7-14(13)20(28)25(19)11-4-3-8-16(22(30)31)24-15-9-5-10-18-26(21(15)29)17(12-34-18)23(32)33/h1-2,6-7,15-18,24H,3-5,8-12H2,(H,30,31)(H,32,33)/t15-,16?,17-,18+/m1/s1
InChIKeyXTLWHWQQXUKQNA-CSNJMZFVSA-N
MW489.55 g/mol
LogP1.40
Rot. Bonds9

About (3S,6R,9aS)-6-[[1-carboxy-5-(1,3-dioxoisoindol-2-yl)pentyl]amino]-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylic acid

(3S,6R,9aS)-6-[[1-carboxy-5-(1,3-dioxoisoindol-2-yl)pentyl]amino]-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylic acid (PubChem CID 56635447) has the molecular formula C23H27N3O7S and a molecular weight of 489.55 g/mol. Its IUPAC name is (3S,6R,9aS)-6-[[1-carboxy-5-(1,3-dioxoisoindol-2-yl)pentyl]amino]-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,6R,9aS)-6-[[1-carboxy-5-(1,3-dioxoisoindol-2-yl)pentyl]amino]-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylic acid
PubChem CID56635447
Molecular FormulaC23H27N3O7S
Molecular Weight489.55 g/mol
Exact Mass489.16
IUPAC Name(3S,6R,9aS)-6-[[1-carboxy-5-(1,3-dioxoisoindol-2-yl)pentyl]amino]-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylic acid
SMILESO=C(O)C(CCCCN1C(=O)c2ccccc2C1=O)N[C@@H]1CCC[C@@H]2SC[C@H](C(=O)O)N2C1=O
InChIInChI=1S/C23H27N3O7S/c27-19-13-6-1-2-7-14(13)20(28)25(19)11-4-3-8-16(22(30)31)24-15-9-5-10-18-26(21(15)29)17(12-34-18)23(32)33/h1-2,6-7,15-18,24H,3-5,8-12H2,(H,30,31)(H,32,33)/t15-,16?,17-,18+/m1/s1
InChIKeyXTLWHWQQXUKQNA-CSNJMZFVSA-N
XLogP1.40
TPSA144.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3S,6R,9aS)-6-[[1-carboxy-5-(1,3-dioxoisoindol-2-yl)pentyl]amino]-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylic acid with MolForge

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Related Compounds

(3R,9aR)-6-[[(1S)-1-carboxy-3-phenylpropyl]amino]-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylic acid
CID 101076145
(3R,6S,9aS)-6-[(1-carboxy-3-phenylpropyl)amino]-1,1,5-trioxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylic acid
CID 70453811
2-[3-[[(2S)-6-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
CID 70456996
(3R,6S,9aS)-4-oxo-3-[(3-phenyl-2-sulfanylpropanoyl)amino]-3,6,7,8,9,9a-hexahydro-2H-pyrido[2,1-b][1,3]thiazine-6-carboxylic acid
CID 56607323
7-[(1-carboxy-3-phenylpropyl)amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid;hydrate
CID 146160118
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidine-2-carboxylic acid
CID 82224049
ethyl (3S,6R,9aS)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylate
CID 54046876
(2S,5S)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidine-2,5-dicarboxylic acid
CID 70342789
2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-oxobutyl]isoindole-1,3-dione
CID 110867879
2-[(3S)-3-[[11-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxoundecan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid
CID 54187694
3-[[1-carboxy-5-(3-phenylpropanoylamino)pentyl]amino]-4-oxo-2,3,6,7,8,9-hexahydro-1H-pyridazino[1,2-a]pyridazine-6-carboxylic acid
CID 21273916
2-[3-[[(2S)-10-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxodecan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid
CID 70045092

Frequently Asked Questions

What is the IUPAC name of (3S,6R,9aS)-6-[[1-carboxy-5-(1,3-dioxoisoindol-2-yl)pentyl]amino]-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylic acid?
The IUPAC name of (3S,6R,9aS)-6-[[1-carboxy-5-(1,3-dioxoisoindol-2-yl)pentyl]amino]-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylic acid (CID 56635447) is (3S,6R,9aS)-6-[[1-carboxy-5-(1,3-dioxoisoindol-2-yl)pentyl]amino]-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylic acid.
What is the SMILES notation for (3S,6R,9aS)-6-[[1-carboxy-5-(1,3-dioxoisoindol-2-yl)pentyl]amino]-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylic acid?
The canonical SMILES for (3S,6R,9aS)-6-[[1-carboxy-5-(1,3-dioxoisoindol-2-yl)pentyl]amino]-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylic acid is O=C(O)C(CCCCN1C(=O)c2ccccc2C1=O)N[C@@H]1CCC[C@@H]2SC[C@H](C(=O)O)N2C1=O.
What is the InChIKey of (3S,6R,9aS)-6-[[1-carboxy-5-(1,3-dioxoisoindol-2-yl)pentyl]amino]-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylic acid?
The InChIKey is XTLWHWQQXUKQNA-CSNJMZFVSA-N. The full InChI is InChI=1S/C23H27N3O7S/c27-19-13-6-1-2-7-14(13)20(28)25(19)11-4-3-8-16(22(30)31)24-15-9-5-10-18-26(21(15)29)17(12-34-18)23(32)33/h1-2,6-7,15-18,24H,3-5,8-12H2,(H,30,31)(H,32,33)/t15-,16?,17-,18+/m1/s1.
What are the key properties of (3S,6R,9aS)-6-[[1-carboxy-5-(1,3-dioxoisoindol-2-yl)pentyl]amino]-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylic acid?
(3S,6R,9aS)-6-[[1-carboxy-5-(1,3-dioxoisoindol-2-yl)pentyl]amino]-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylic acid has a molecular weight of 489.55 g/mol, XLogP of 1.40, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,9aS)-6-[[1-carboxy-5-(1,3-dioxoisoindol-2-yl)pentyl]amino]-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylic acid is sourced from PubChem (CID 56635447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).