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

C30H45N3O4 — CID 87304087

IUPAC3-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]-methylamino]-4-[(3R)-3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
SMILESCOCCCOC(c1ccccc1)[C@@H]1CCCN(c2c(N(C)[C@H](CN)CC3CCCCC3)c(=O)c2=O)C1
InChIInChI=1S/C30H45N3O4/c1-32(25(20-31)19-22-11-5-3-6-12-22)26-27(29(35)28(26)34)33-16-9-15-24(21-33)30(37-18-10-17-36-2)23-13-7-4-8-14-23/h4,7-8,13-14,22,24-25,30H,3,5-6,9-12,15-21,31H2,1-2H3/t24-,25+,30?/m1/s1
InChIKeyKSLMQMYEMAZUKJ-SVYDGNIISA-N
MW511.71 g/mol
LogP4.03
Rot. Bonds13

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

3-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]-methylamino]-4-[(3R)-3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione (PubChem CID 87304087) has the molecular formula C30H45N3O4 and a molecular weight of 511.71 g/mol. Its IUPAC name is 3-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]-methylamino]-4-[(3R)-3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]-methylamino]-4-[(3R)-3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
PubChem CID87304087
Molecular FormulaC30H45N3O4
Molecular Weight511.71 g/mol
Exact Mass511.34
IUPAC Name3-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]-methylamino]-4-[(3R)-3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
SMILESCOCCCOC(c1ccccc1)[C@@H]1CCCN(c2c(N(C)[C@H](CN)CC3CCCCC3)c(=O)c2=O)C1
InChIInChI=1S/C30H45N3O4/c1-32(25(20-31)19-22-11-5-3-6-12-22)26-27(29(35)28(26)34)33-16-9-15-24(21-33)30(37-18-10-17-36-2)23-13-7-4-8-14-23/h4,7-8,13-14,22,24-25,30H,3,5-6,9-12,15-21,31H2,1-2H3/t24-,25+,30?/m1/s1
InChIKeyKSLMQMYEMAZUKJ-SVYDGNIISA-N
XLogP4.03
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.71
LogP ≤ 54.03
H-Bond Donors ≤ 51
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-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]-methylamino]-4-[(3R)-3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]-methylamino]-4-[(3R)-3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione (CID 87304087) is 3-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]-methylamino]-4-[(3R)-3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]-methylamino]-4-[(3R)-3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]-methylamino]-4-[(3R)-3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione is COCCCOC(c1ccccc1)[C@@H]1CCCN(c2c(N(C)[C@H](CN)CC3CCCCC3)c(=O)c2=O)C1.
What is the InChIKey of 3-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]-methylamino]-4-[(3R)-3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?
The InChIKey is KSLMQMYEMAZUKJ-SVYDGNIISA-N. The full InChI is InChI=1S/C30H45N3O4/c1-32(25(20-31)19-22-11-5-3-6-12-22)26-27(29(35)28(26)34)33-16-9-15-24(21-33)30(37-18-10-17-36-2)23-13-7-4-8-14-23/h4,7-8,13-14,22,24-25,30H,3,5-6,9-12,15-21,31H2,1-2H3/t24-,25+,30?/m1/s1.
What are the key properties of 3-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]-methylamino]-4-[(3R)-3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?
3-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]-methylamino]-4-[(3R)-3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione has a molecular weight of 511.71 g/mol, XLogP of 4.03, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]-methylamino]-4-[(3R)-3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 87304087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).