(2S,3aS,7aS)-1-acetyl-N-[(3S)-1,2-dioxo-1-(phenoxyamino)hexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

C23H31N3O5 — CID 89087574

IUPAC(2S,3aS,7aS)-1-acetyl-N-[(3S)-1,2-dioxo-1-(phenoxyamino)hexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESCCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(C)=O)C(=O)C(=O)NOc1ccccc1
InChIInChI=1S/C23H31N3O5/c1-3-9-18(21(28)23(30)25-31-17-11-5-4-6-12-17)24-22(29)20-14-16-10-7-8-13-19(16)26(20)15(2)27/h4-6,11-12,16,18-20H,3,7-10,13-14H2,1-2H3,(H,24,29)(H,25,30)/t16-,18-,19-,20-/m0/s1
InChIKeyXMONQTYCFNDQNU-LEAZDLGRSA-N
MW429.52 g/mol
LogP2.13
Rot. Bonds8

About (2S,3aS,7aS)-1-acetyl-N-[(3S)-1,2-dioxo-1-(phenoxyamino)hexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

(2S,3aS,7aS)-1-acetyl-N-[(3S)-1,2-dioxo-1-(phenoxyamino)hexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 89087574) has the molecular formula C23H31N3O5 and a molecular weight of 429.52 g/mol. Its IUPAC name is (2S,3aS,7aS)-1-acetyl-N-[(3S)-1,2-dioxo-1-(phenoxyamino)hexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

Molecular Properties

Compound Name(2S,3aS,7aS)-1-acetyl-N-[(3S)-1,2-dioxo-1-(phenoxyamino)hexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
PubChem CID89087574
Molecular FormulaC23H31N3O5
Molecular Weight429.52 g/mol
Exact Mass429.23
IUPAC Name(2S,3aS,7aS)-1-acetyl-N-[(3S)-1,2-dioxo-1-(phenoxyamino)hexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESCCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(C)=O)C(=O)C(=O)NOc1ccccc1
InChIInChI=1S/C23H31N3O5/c1-3-9-18(21(28)23(30)25-31-17-11-5-4-6-12-17)24-22(29)20-14-16-10-7-8-13-19(16)26(20)15(2)27/h4-6,11-12,16,18-20H,3,7-10,13-14H2,1-2H3,(H,24,29)(H,25,30)/t16-,18-,19-,20-/m0/s1
InChIKeyXMONQTYCFNDQNU-LEAZDLGRSA-N
XLogP2.13
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S,3aS,7aS)-1-acetyl-N-[(3S)-1,2-dioxo-1-(phenoxyamino)hexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide with MolForge

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Related Compounds

(2S,3aS,7aS)-1-acetyl-N-[(3S)-1-(2-methylpropoxyamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 89087458
1-[(2S)-2-[[2-cyclohexyl-2-[[3-methyl-2-[[(Z)-prop-1-enyl]iminomethyl]but-2-enoyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-(phenoxyamino)hexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 143089496
benzyl (2S,3aS)-1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 134332338
(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 67187551
(2R,3aS,7aS)-1-[(2S)-2-[[(2R)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 11946759
(2R,3aS,7aR)-1-[(2R)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 76962612
methyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-2-[[1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(methoxycarbonylamino)-1-oxopropan-2-yl]carbamate
CID 58963021
(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(2,2-dibenzylhydrazinyl)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 11320419
(2S,3aR,7aR)-1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 67884906
2-[(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl)amino]propanoic acid
CID 119225256
methyl (2R)-2-[[(2S,3aS,6R,7aS)-1-acetyl-6-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-phenylacetate
CID 23243315
benzyl (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 142683021

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-1-acetyl-N-[(3S)-1,2-dioxo-1-(phenoxyamino)hexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The IUPAC name of (2S,3aS,7aS)-1-acetyl-N-[(3S)-1,2-dioxo-1-(phenoxyamino)hexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 89087574) is (2S,3aS,7aS)-1-acetyl-N-[(3S)-1,2-dioxo-1-(phenoxyamino)hexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.
What is the SMILES notation for (2S,3aS,7aS)-1-acetyl-N-[(3S)-1,2-dioxo-1-(phenoxyamino)hexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The canonical SMILES for (2S,3aS,7aS)-1-acetyl-N-[(3S)-1,2-dioxo-1-(phenoxyamino)hexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(C)=O)C(=O)C(=O)NOc1ccccc1.
What is the InChIKey of (2S,3aS,7aS)-1-acetyl-N-[(3S)-1,2-dioxo-1-(phenoxyamino)hexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The InChIKey is XMONQTYCFNDQNU-LEAZDLGRSA-N. The full InChI is InChI=1S/C23H31N3O5/c1-3-9-18(21(28)23(30)25-31-17-11-5-4-6-12-17)24-22(29)20-14-16-10-7-8-13-19(16)26(20)15(2)27/h4-6,11-12,16,18-20H,3,7-10,13-14H2,1-2H3,(H,24,29)(H,25,30)/t16-,18-,19-,20-/m0/s1.
What are the key properties of (2S,3aS,7aS)-1-acetyl-N-[(3S)-1,2-dioxo-1-(phenoxyamino)hexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
(2S,3aS,7aS)-1-acetyl-N-[(3S)-1,2-dioxo-1-(phenoxyamino)hexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 429.52 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-1-acetyl-N-[(3S)-1,2-dioxo-1-(phenoxyamino)hexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 89087574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).