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

C34H53N3O4 — CID 87303012

IUPAC3-[[1-cyclohexyl-3-(3-methylbutylamino)propan-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(CNCCC(C)C)CC3CCCCC3)c(=O)c2=O)C1
InChIInChI=1S/C34H53N3O4/c1-25(2)17-18-35-23-29(22-26-12-6-4-7-13-26)36-30-31(33(39)32(30)38)37-19-10-16-28(24-37)34(41-21-11-20-40-3)27-14-8-5-9-15-27/h5,8-9,14-15,25-26,28-29,34-36H,4,6-7,10-13,16-24H2,1-3H3/t28?,29?,34-/m0/s1
InChIKeyPGCVISSCMLNJST-HTPHQJRUSA-N
MW567.82 g/mol
LogP5.68
Rot. Bonds17

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

3-[[1-cyclohexyl-3-(3-methylbutylamino)propan-2-yl]amino]-4-[3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione (PubChem CID 87303012) has the molecular formula C34H53N3O4 and a molecular weight of 567.82 g/mol. Its IUPAC name is 3-[[1-cyclohexyl-3-(3-methylbutylamino)propan-2-yl]amino]-4-[3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[1-cyclohexyl-3-(3-methylbutylamino)propan-2-yl]amino]-4-[3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
PubChem CID87303012
Molecular FormulaC34H53N3O4
Molecular Weight567.82 g/mol
Exact Mass567.40
IUPAC Name3-[[1-cyclohexyl-3-(3-methylbutylamino)propan-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(CNCCC(C)C)CC3CCCCC3)c(=O)c2=O)C1
InChIInChI=1S/C34H53N3O4/c1-25(2)17-18-35-23-29(22-26-12-6-4-7-13-26)36-30-31(33(39)32(30)38)37-19-10-16-28(24-37)34(41-21-11-20-40-3)27-14-8-5-9-15-27/h5,8-9,14-15,25-26,28-29,34-36H,4,6-7,10-13,16-24H2,1-3H3/t28?,29?,34-/m0/s1
InChIKeyPGCVISSCMLNJST-HTPHQJRUSA-N
XLogP5.68
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.82
LogP ≤ 55.68
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-cyclohexyl-3-(3-methylbutylamino)propan-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-cyclohexyl-3-(3-methylbutylamino)propan-2-yl]amino]-4-[3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione (CID 87303012) is 3-[[1-cyclohexyl-3-(3-methylbutylamino)propan-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-cyclohexyl-3-(3-methylbutylamino)propan-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-cyclohexyl-3-(3-methylbutylamino)propan-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(CNCCC(C)C)CC3CCCCC3)c(=O)c2=O)C1.
What is the InChIKey of 3-[[1-cyclohexyl-3-(3-methylbutylamino)propan-2-yl]amino]-4-[3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?
The InChIKey is PGCVISSCMLNJST-HTPHQJRUSA-N. The full InChI is InChI=1S/C34H53N3O4/c1-25(2)17-18-35-23-29(22-26-12-6-4-7-13-26)36-30-31(33(39)32(30)38)37-19-10-16-28(24-37)34(41-21-11-20-40-3)27-14-8-5-9-15-27/h5,8-9,14-15,25-26,28-29,34-36H,4,6-7,10-13,16-24H2,1-3H3/t28?,29?,34-/m0/s1.
What are the key properties of 3-[[1-cyclohexyl-3-(3-methylbutylamino)propan-2-yl]amino]-4-[3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?
3-[[1-cyclohexyl-3-(3-methylbutylamino)propan-2-yl]amino]-4-[3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione has a molecular weight of 567.82 g/mol, XLogP of 5.68, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-cyclohexyl-3-(3-methylbutylamino)propan-2-yl]amino]-4-[3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 87303012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).