3-[[(2S)-2-benzylbutyl]amino]-4-[[(2S)-1-(3H-inden-1-yl)butan-2-yl]amino]cyclobut-3-ene-1,2-dione;N-methylmethanamine;molecular hydrogen

C30H43N3O2 — CID 142400555

IUPAC3-[[(2S)-2-benzylbutyl]amino]-4-[[(2S)-1-(3H-inden-1-yl)butan-2-yl]amino]cyclobut-3-ene-1,2-dione;N-methylmethanamine;molecular hydrogen
SMILESCC[C@H](CNc1c(N[C@@H](CC)CC2=CCc3ccccc32)c(=O)c1=O)Cc1ccccc1.CNC.[H][H].[H][H]
InChIInChI=1S/C28H32N2O2.C2H7N.2H2/c1-3-19(16-20-10-6-5-7-11-20)18-29-25-26(28(32)27(25)31)30-23(4-2)17-22-15-14-21-12-8-9-13-24(21)22;1-3-2;;/h5-13,15,19,23,29-30H,3-4,14,16-18H2,1-2H3;3H,1-2H3;2*1H/t19-,23-;;;/m0.../s1
InChIKeyKJZUJIPKMLQWAF-CYQFQFRFSA-N
MW477.69 g/mol
LogP5.51
Rot. Bonds11

About 3-[[(2S)-2-benzylbutyl]amino]-4-[[(2S)-1-(3H-inden-1-yl)butan-2-yl]amino]cyclobut-3-ene-1,2-dione;N-methylmethanamine;molecular hydrogen

3-[[(2S)-2-benzylbutyl]amino]-4-[[(2S)-1-(3H-inden-1-yl)butan-2-yl]amino]cyclobut-3-ene-1,2-dione;N-methylmethanamine;molecular hydrogen (PubChem CID 142400555) has the molecular formula C30H43N3O2 and a molecular weight of 477.69 g/mol. Its IUPAC name is 3-[[(2S)-2-benzylbutyl]amino]-4-[[(2S)-1-(3H-inden-1-yl)butan-2-yl]amino]cyclobut-3-ene-1,2-dione;N-methylmethanamine;molecular hydrogen.

Molecular Properties

Compound Name3-[[(2S)-2-benzylbutyl]amino]-4-[[(2S)-1-(3H-inden-1-yl)butan-2-yl]amino]cyclobut-3-ene-1,2-dione;N-methylmethanamine;molecular hydrogen
PubChem CID142400555
Molecular FormulaC30H43N3O2
Molecular Weight477.69 g/mol
Exact Mass477.34
IUPAC Name3-[[(2S)-2-benzylbutyl]amino]-4-[[(2S)-1-(3H-inden-1-yl)butan-2-yl]amino]cyclobut-3-ene-1,2-dione;N-methylmethanamine;molecular hydrogen
SMILESCC[C@H](CNc1c(N[C@@H](CC)CC2=CCc3ccccc32)c(=O)c1=O)Cc1ccccc1.CNC.[H][H].[H][H]
InChIInChI=1S/C28H32N2O2.C2H7N.2H2/c1-3-19(16-20-10-6-5-7-11-20)18-29-25-26(28(32)27(25)31)30-23(4-2)17-22-15-14-21-12-8-9-13-24(21)22;1-3-2;;/h5-13,15,19,23,29-30H,3-4,14,16-18H2,1-2H3;3H,1-2H3;2*1H/t19-,23-;;;/m0.../s1
InChIKeyKJZUJIPKMLQWAF-CYQFQFRFSA-N
XLogP5.51
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.69
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-benzylbutyl]amino]-4-[[(2S)-1-(3H-inden-1-yl)butan-2-yl]amino]cyclobut-3-ene-1,2-dione;N-methylmethanamine;molecular hydrogen?
The IUPAC name of 3-[[(2S)-2-benzylbutyl]amino]-4-[[(2S)-1-(3H-inden-1-yl)butan-2-yl]amino]cyclobut-3-ene-1,2-dione;N-methylmethanamine;molecular hydrogen (CID 142400555) is 3-[[(2S)-2-benzylbutyl]amino]-4-[[(2S)-1-(3H-inden-1-yl)butan-2-yl]amino]cyclobut-3-ene-1,2-dione;N-methylmethanamine;molecular hydrogen.
What is the SMILES notation for 3-[[(2S)-2-benzylbutyl]amino]-4-[[(2S)-1-(3H-inden-1-yl)butan-2-yl]amino]cyclobut-3-ene-1,2-dione;N-methylmethanamine;molecular hydrogen?
The canonical SMILES for 3-[[(2S)-2-benzylbutyl]amino]-4-[[(2S)-1-(3H-inden-1-yl)butan-2-yl]amino]cyclobut-3-ene-1,2-dione;N-methylmethanamine;molecular hydrogen is CC[C@H](CNc1c(N[C@@H](CC)CC2=CCc3ccccc32)c(=O)c1=O)Cc1ccccc1.CNC.[H][H].[H][H].
What is the InChIKey of 3-[[(2S)-2-benzylbutyl]amino]-4-[[(2S)-1-(3H-inden-1-yl)butan-2-yl]amino]cyclobut-3-ene-1,2-dione;N-methylmethanamine;molecular hydrogen?
The InChIKey is KJZUJIPKMLQWAF-CYQFQFRFSA-N. The full InChI is InChI=1S/C28H32N2O2.C2H7N.2H2/c1-3-19(16-20-10-6-5-7-11-20)18-29-25-26(28(32)27(25)31)30-23(4-2)17-22-15-14-21-12-8-9-13-24(21)22;1-3-2;;/h5-13,15,19,23,29-30H,3-4,14,16-18H2,1-2H3;3H,1-2H3;2*1H/t19-,23-;;;/m0.../s1.
What are the key properties of 3-[[(2S)-2-benzylbutyl]amino]-4-[[(2S)-1-(3H-inden-1-yl)butan-2-yl]amino]cyclobut-3-ene-1,2-dione;N-methylmethanamine;molecular hydrogen?
3-[[(2S)-2-benzylbutyl]amino]-4-[[(2S)-1-(3H-inden-1-yl)butan-2-yl]amino]cyclobut-3-ene-1,2-dione;N-methylmethanamine;molecular hydrogen has a molecular weight of 477.69 g/mol, XLogP of 5.51, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-benzylbutyl]amino]-4-[[(2S)-1-(3H-inden-1-yl)butan-2-yl]amino]cyclobut-3-ene-1,2-dione;N-methylmethanamine;molecular hydrogen is sourced from PubChem (CID 142400555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).