3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione

C29H43N3O4 — CID 87303382

IUPAC3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
SMILESCOCCCO[C@@H](c1ccccc1)C1CCCN(c2c(NC(CN)CC3CCCCC3)c(=O)c2=O)C1
InChIInChI=1S/C29H43N3O4/c1-35-16-9-17-36-29(22-12-6-3-7-13-22)23-14-8-15-32(20-23)26-25(27(33)28(26)34)31-24(19-30)18-21-10-4-2-5-11-21/h3,6-7,12-13,21,23-24,29,31H,2,4-5,8-11,14-20,30H2,1H3/t23?,24?,29-/m0/s1
InChIKeyFYIBERUOPFLGHF-DHCVZJGKSA-N
MW497.68 g/mol
LogP4.00
Rot. Bonds13

About 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione

3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione (PubChem CID 87303382) has the molecular formula C29H43N3O4 and a molecular weight of 497.68 g/mol. Its IUPAC name is 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
PubChem CID87303382
Molecular FormulaC29H43N3O4
Molecular Weight497.68 g/mol
Exact Mass497.33
IUPAC Name3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
SMILESCOCCCO[C@@H](c1ccccc1)C1CCCN(c2c(NC(CN)CC3CCCCC3)c(=O)c2=O)C1
InChIInChI=1S/C29H43N3O4/c1-35-16-9-17-36-29(22-12-6-3-7-13-22)23-14-8-15-32(20-23)26-25(27(33)28(26)34)31-24(19-30)18-21-10-4-2-5-11-21/h3,6-7,12-13,21,23-24,29,31H,2,4-5,8-11,14-20,30H2,1H3/t23?,24?,29-/m0/s1
InChIKeyFYIBERUOPFLGHF-DHCVZJGKSA-N
XLogP4.00
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.68
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione (CID 87303382) is 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione is COCCCO[C@@H](c1ccccc1)C1CCCN(c2c(NC(CN)CC3CCCCC3)c(=O)c2=O)C1.
What is the InChIKey of 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?
The InChIKey is FYIBERUOPFLGHF-DHCVZJGKSA-N. The full InChI is InChI=1S/C29H43N3O4/c1-35-16-9-17-36-29(22-12-6-3-7-13-22)23-14-8-15-32(20-23)26-25(27(33)28(26)34)31-24(19-30)18-21-10-4-2-5-11-21/h3,6-7,12-13,21,23-24,29,31H,2,4-5,8-11,14-20,30H2,1H3/t23?,24?,29-/m0/s1.
What are the key properties of 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?
3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione has a molecular weight of 497.68 g/mol, XLogP of 4.00, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 87303382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).