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

C33H51N3O4 — CID 91102729

IUPAC3-[[(2S)-1-cyclohexyl-3-(2-methylpropylamino)propan-2-yl]amino]-4-[(3R)-3-[[3-[(1R)-1-methoxypropoxy]phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
SMILESCC[C@H](OC)Oc1cccc(C[C@H]2CCCN(c3c(N[C@H](CNCC(C)C)CC4CCCCC4)c(=O)c3=O)C2)c1
InChIInChI=1S/C33H51N3O4/c1-5-29(39-4)40-28-15-9-13-25(19-28)17-26-14-10-16-36(22-26)31-30(32(37)33(31)38)35-27(21-34-20-23(2)3)18-24-11-7-6-8-12-24/h9,13,15,19,23-24,26-27,29,34-35H,5-8,10-12,14,16-18,20-22H2,1-4H3/t26-,27+,29-/m1/s1
InChIKeyRCOLLPIIITXXCV-IUAQSZDVSA-N
MW553.79 g/mol
LogP5.50
Rot. Bonds15

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

3-[[(2S)-1-cyclohexyl-3-(2-methylpropylamino)propan-2-yl]amino]-4-[(3R)-3-[[3-[(1R)-1-methoxypropoxy]phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione (PubChem CID 91102729) has the molecular formula C33H51N3O4 and a molecular weight of 553.79 g/mol. Its IUPAC name is 3-[[(2S)-1-cyclohexyl-3-(2-methylpropylamino)propan-2-yl]amino]-4-[(3R)-3-[[3-[(1R)-1-methoxypropoxy]phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[(2S)-1-cyclohexyl-3-(2-methylpropylamino)propan-2-yl]amino]-4-[(3R)-3-[[3-[(1R)-1-methoxypropoxy]phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
PubChem CID91102729
Molecular FormulaC33H51N3O4
Molecular Weight553.79 g/mol
Exact Mass553.39
IUPAC Name3-[[(2S)-1-cyclohexyl-3-(2-methylpropylamino)propan-2-yl]amino]-4-[(3R)-3-[[3-[(1R)-1-methoxypropoxy]phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
SMILESCC[C@H](OC)Oc1cccc(C[C@H]2CCCN(c3c(N[C@H](CNCC(C)C)CC4CCCCC4)c(=O)c3=O)C2)c1
InChIInChI=1S/C33H51N3O4/c1-5-29(39-4)40-28-15-9-13-25(19-28)17-26-14-10-16-36(22-26)31-30(32(37)33(31)38)35-27(21-34-20-23(2)3)18-24-11-7-6-8-12-24/h9,13,15,19,23-24,26-27,29,34-35H,5-8,10-12,14,16-18,20-22H2,1-4H3/t26-,27+,29-/m1/s1
InChIKeyRCOLLPIIITXXCV-IUAQSZDVSA-N
XLogP5.50
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.79
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1-cyclohexyl-3-(2-methylpropylamino)propan-2-yl]amino]-4-[(3R)-3-[[3-[(1R)-1-methoxypropoxy]phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[(2S)-1-cyclohexyl-3-(2-methylpropylamino)propan-2-yl]amino]-4-[(3R)-3-[[3-[(1R)-1-methoxypropoxy]phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione (CID 91102729) is 3-[[(2S)-1-cyclohexyl-3-(2-methylpropylamino)propan-2-yl]amino]-4-[(3R)-3-[[3-[(1R)-1-methoxypropoxy]phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[(2S)-1-cyclohexyl-3-(2-methylpropylamino)propan-2-yl]amino]-4-[(3R)-3-[[3-[(1R)-1-methoxypropoxy]phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[(2S)-1-cyclohexyl-3-(2-methylpropylamino)propan-2-yl]amino]-4-[(3R)-3-[[3-[(1R)-1-methoxypropoxy]phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione is CC[C@H](OC)Oc1cccc(C[C@H]2CCCN(c3c(N[C@H](CNCC(C)C)CC4CCCCC4)c(=O)c3=O)C2)c1.
What is the InChIKey of 3-[[(2S)-1-cyclohexyl-3-(2-methylpropylamino)propan-2-yl]amino]-4-[(3R)-3-[[3-[(1R)-1-methoxypropoxy]phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?
The InChIKey is RCOLLPIIITXXCV-IUAQSZDVSA-N. The full InChI is InChI=1S/C33H51N3O4/c1-5-29(39-4)40-28-15-9-13-25(19-28)17-26-14-10-16-36(22-26)31-30(32(37)33(31)38)35-27(21-34-20-23(2)3)18-24-11-7-6-8-12-24/h9,13,15,19,23-24,26-27,29,34-35H,5-8,10-12,14,16-18,20-22H2,1-4H3/t26-,27+,29-/m1/s1.
What are the key properties of 3-[[(2S)-1-cyclohexyl-3-(2-methylpropylamino)propan-2-yl]amino]-4-[(3R)-3-[[3-[(1R)-1-methoxypropoxy]phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?
3-[[(2S)-1-cyclohexyl-3-(2-methylpropylamino)propan-2-yl]amino]-4-[(3R)-3-[[3-[(1R)-1-methoxypropoxy]phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione has a molecular weight of 553.79 g/mol, XLogP of 5.50, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-1-cyclohexyl-3-(2-methylpropylamino)propan-2-yl]amino]-4-[(3R)-3-[[3-[(1R)-1-methoxypropoxy]phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 91102729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).