3-amino-N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpropanoyl]-4,4-dimethyl-5-(oxan-2-yloxy)pent-2-enamide

C20H35N3O5 — CID 148772878

IUPAC3-amino-N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpropanoyl]-4,4-dimethyl-5-(oxan-2-yloxy)pent-2-enamide
SMILESCC(C)(COC1CCCCO1)C(N)=CC(=O)NC(=O)C(C)(C)N1CC[C@H](O)C1
InChIInChI=1S/C20H35N3O5/c1-19(2,13-28-17-7-5-6-10-27-17)15(21)11-16(25)22-18(26)20(3,4)23-9-8-14(24)12-23/h11,14,17,24H,5-10,12-13,21H2,1-4H3,(H,22,25,26)/t14-,17?/m0/s1
InChIKeyCWYFIHVCQXURQN-MBIQTGHCSA-N
MW397.52 g/mol
LogP0.89
Rot. Bonds7

About 3-amino-N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpropanoyl]-4,4-dimethyl-5-(oxan-2-yloxy)pent-2-enamide

3-amino-N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpropanoyl]-4,4-dimethyl-5-(oxan-2-yloxy)pent-2-enamide (PubChem CID 148772878) has the molecular formula C20H35N3O5 and a molecular weight of 397.52 g/mol. Its IUPAC name is 3-amino-N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpropanoyl]-4,4-dimethyl-5-(oxan-2-yloxy)pent-2-enamide.

Molecular Properties

Compound Name3-amino-N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpropanoyl]-4,4-dimethyl-5-(oxan-2-yloxy)pent-2-enamide
PubChem CID148772878
Molecular FormulaC20H35N3O5
Molecular Weight397.52 g/mol
Exact Mass397.26
IUPAC Name3-amino-N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpropanoyl]-4,4-dimethyl-5-(oxan-2-yloxy)pent-2-enamide
SMILESCC(C)(COC1CCCCO1)C(N)=CC(=O)NC(=O)C(C)(C)N1CC[C@H](O)C1
InChIInChI=1S/C20H35N3O5/c1-19(2,13-28-17-7-5-6-10-27-17)15(21)11-16(25)22-18(26)20(3,4)23-9-8-14(24)12-23/h11,14,17,24H,5-10,12-13,21H2,1-4H3,(H,22,25,26)/t14-,17?/m0/s1
InChIKeyCWYFIHVCQXURQN-MBIQTGHCSA-N
XLogP0.89
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpropanoyl]-4,4-dimethyl-5-(oxan-2-yloxy)pent-2-enamide?
The IUPAC name of 3-amino-N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpropanoyl]-4,4-dimethyl-5-(oxan-2-yloxy)pent-2-enamide (CID 148772878) is 3-amino-N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpropanoyl]-4,4-dimethyl-5-(oxan-2-yloxy)pent-2-enamide.
What is the SMILES notation for 3-amino-N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpropanoyl]-4,4-dimethyl-5-(oxan-2-yloxy)pent-2-enamide?
The canonical SMILES for 3-amino-N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpropanoyl]-4,4-dimethyl-5-(oxan-2-yloxy)pent-2-enamide is CC(C)(COC1CCCCO1)C(N)=CC(=O)NC(=O)C(C)(C)N1CC[C@H](O)C1.
What is the InChIKey of 3-amino-N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpropanoyl]-4,4-dimethyl-5-(oxan-2-yloxy)pent-2-enamide?
The InChIKey is CWYFIHVCQXURQN-MBIQTGHCSA-N. The full InChI is InChI=1S/C20H35N3O5/c1-19(2,13-28-17-7-5-6-10-27-17)15(21)11-16(25)22-18(26)20(3,4)23-9-8-14(24)12-23/h11,14,17,24H,5-10,12-13,21H2,1-4H3,(H,22,25,26)/t14-,17?/m0/s1.
What are the key properties of 3-amino-N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpropanoyl]-4,4-dimethyl-5-(oxan-2-yloxy)pent-2-enamide?
3-amino-N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpropanoyl]-4,4-dimethyl-5-(oxan-2-yloxy)pent-2-enamide has a molecular weight of 397.52 g/mol, XLogP of 0.89, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpropanoyl]-4,4-dimethyl-5-(oxan-2-yloxy)pent-2-enamide is sourced from PubChem (CID 148772878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).