(3S)-N-[4-[6-[3-(tert-butylamino)cyclobutyl]oxy-3-pyridinyl]-2,4-dimethylpentan-2-yl]-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidin-3-amine

C30H54N4O2 — CID 138656859

IUPAC(3S)-N-[4-[6-[3-(tert-butylamino)cyclobutyl]oxy-3-pyridinyl]-2,4-dimethylpentan-2-yl]-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidin-3-amine
SMILESCC(C)(C)NC1CC(Oc2ccc(C(C)(C)CC(C)(C)N[C@H]3CCN(CCOC(C)(C)C)C3)cn2)C1
InChIInChI=1S/C30H54N4O2/c1-27(2,3)32-24-17-25(18-24)36-26-12-11-22(19-31-26)29(7,8)21-30(9,10)33-23-13-14-34(20-23)15-16-35-28(4,5)6/h11-12,19,23-25,32-33H,13-18,20-21H2,1-10H3/t23-,24?,25?/m0/s1
InChIKeyDZFXFPDHQVZNBP-KAVZGVEFSA-N
MW502.79 g/mol
LogP5.30
Rot. Bonds11

About (3S)-N-[4-[6-[3-(tert-butylamino)cyclobutyl]oxy-3-pyridinyl]-2,4-dimethylpentan-2-yl]-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidin-3-amine

(3S)-N-[4-[6-[3-(tert-butylamino)cyclobutyl]oxy-3-pyridinyl]-2,4-dimethylpentan-2-yl]-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidin-3-amine (PubChem CID 138656859) has the molecular formula C30H54N4O2 and a molecular weight of 502.79 g/mol. Its IUPAC name is (3S)-N-[4-[6-[3-(tert-butylamino)cyclobutyl]oxy-3-pyridinyl]-2,4-dimethylpentan-2-yl]-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-N-[4-[6-[3-(tert-butylamino)cyclobutyl]oxy-3-pyridinyl]-2,4-dimethylpentan-2-yl]-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidin-3-amine
PubChem CID138656859
Molecular FormulaC30H54N4O2
Molecular Weight502.79 g/mol
Exact Mass502.42
IUPAC Name(3S)-N-[4-[6-[3-(tert-butylamino)cyclobutyl]oxy-3-pyridinyl]-2,4-dimethylpentan-2-yl]-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidin-3-amine
SMILESCC(C)(C)NC1CC(Oc2ccc(C(C)(C)CC(C)(C)N[C@H]3CCN(CCOC(C)(C)C)C3)cn2)C1
InChIInChI=1S/C30H54N4O2/c1-27(2,3)32-24-17-25(18-24)36-26-12-11-22(19-31-26)29(7,8)21-30(9,10)33-23-13-14-34(20-23)15-16-35-28(4,5)6/h11-12,19,23-25,32-33H,13-18,20-21H2,1-10H3/t23-,24?,25?/m0/s1
InChIKeyDZFXFPDHQVZNBP-KAVZGVEFSA-N
XLogP5.30
TPSA58.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.79
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-N-[4-[6-[3-(tert-butylamino)cyclobutyl]oxy-3-pyridinyl]-2,4-dimethylpentan-2-yl]-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-[6-[3-(tert-butylamino)cyclobutyl]oxy-3-pyridinyl]-2,4-dimethylpentan-2-yl]-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidin-3-amine?
The IUPAC name of (3S)-N-[4-[6-[3-(tert-butylamino)cyclobutyl]oxy-3-pyridinyl]-2,4-dimethylpentan-2-yl]-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidin-3-amine (CID 138656859) is (3S)-N-[4-[6-[3-(tert-butylamino)cyclobutyl]oxy-3-pyridinyl]-2,4-dimethylpentan-2-yl]-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S)-N-[4-[6-[3-(tert-butylamino)cyclobutyl]oxy-3-pyridinyl]-2,4-dimethylpentan-2-yl]-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidin-3-amine?
The canonical SMILES for (3S)-N-[4-[6-[3-(tert-butylamino)cyclobutyl]oxy-3-pyridinyl]-2,4-dimethylpentan-2-yl]-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidin-3-amine is CC(C)(C)NC1CC(Oc2ccc(C(C)(C)CC(C)(C)N[C@H]3CCN(CCOC(C)(C)C)C3)cn2)C1.
What is the InChIKey of (3S)-N-[4-[6-[3-(tert-butylamino)cyclobutyl]oxy-3-pyridinyl]-2,4-dimethylpentan-2-yl]-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidin-3-amine?
The InChIKey is DZFXFPDHQVZNBP-KAVZGVEFSA-N. The full InChI is InChI=1S/C30H54N4O2/c1-27(2,3)32-24-17-25(18-24)36-26-12-11-22(19-31-26)29(7,8)21-30(9,10)33-23-13-14-34(20-23)15-16-35-28(4,5)6/h11-12,19,23-25,32-33H,13-18,20-21H2,1-10H3/t23-,24?,25?/m0/s1.
What are the key properties of (3S)-N-[4-[6-[3-(tert-butylamino)cyclobutyl]oxy-3-pyridinyl]-2,4-dimethylpentan-2-yl]-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidin-3-amine?
(3S)-N-[4-[6-[3-(tert-butylamino)cyclobutyl]oxy-3-pyridinyl]-2,4-dimethylpentan-2-yl]-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidin-3-amine has a molecular weight of 502.79 g/mol, XLogP of 5.30, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-[6-[3-(tert-butylamino)cyclobutyl]oxy-3-pyridinyl]-2,4-dimethylpentan-2-yl]-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidin-3-amine is sourced from PubChem (CID 138656859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).