(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

C21H35N3O5 — CID 89087458

IUPAC(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
SMILESCCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(C)=O)C(=O)C(=O)NOCC(C)C
InChIInChI=1S/C21H35N3O5/c1-5-8-16(19(26)21(28)23-29-12-13(2)3)22-20(27)18-11-15-9-6-7-10-17(15)24(18)14(4)25/h13,15-18H,5-12H2,1-4H3,(H,22,27)(H,23,28)/t15-,16-,17-,18-/m0/s1
InChIKeyDAIAWZLFTQQQCK-XSLAGTTESA-N
MW409.53 g/mol
LogP1.72
Rot. Bonds9

About (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

(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 (PubChem CID 89087458) has the molecular formula C21H35N3O5 and a molecular weight of 409.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID89087458
Molecular FormulaC21H35N3O5
Molecular Weight409.53 g/mol
Exact Mass409.26
IUPAC Name(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
SMILESCCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(C)=O)C(=O)C(=O)NOCC(C)C
InChIInChI=1S/C21H35N3O5/c1-5-8-16(19(26)21(28)23-29-12-13(2)3)22-20(27)18-11-15-9-6-7-10-17(15)24(18)14(4)25/h13,15-18H,5-12H2,1-4H3,(H,22,27)(H,23,28)/t15-,16-,17-,18-/m0/s1
InChIKeyDAIAWZLFTQQQCK-XSLAGTTESA-N
XLogP1.72
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 51.72
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'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(C)=O)C(=O)C(=O)NOCC(C)C.
What is the InChIKey of (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?
The InChIKey is DAIAWZLFTQQQCK-XSLAGTTESA-N. The full InChI is InChI=1S/C21H35N3O5/c1-5-8-16(19(26)21(28)23-29-12-13(2)3)22-20(27)18-11-15-9-6-7-10-17(15)24(18)14(4)25/h13,15-18H,5-12H2,1-4H3,(H,22,27)(H,23,28)/t15-,16-,17-,18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 409.53 g/mol, XLogP of 1.72, 9 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-methylpropoxyamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 89087458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).