3-[[2-[(Z)-2-amino-4-iminobut-2-enyl]-7-chloro-3-oxo-1H-isoindol-4-yl]amino]-4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione

C26H28ClN5O4 — CID 134531635

About 3-[[2-[(Z)-2-amino-4-iminobut-2-enyl]-7-chloro-3-oxo-1H-isoindol-4-yl]amino]-4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione

3-[[2-[(Z)-2-amino-4-iminobut-2-enyl]-7-chloro-3-oxo-1H-isoindol-4-yl]amino]-4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 134531635) has the molecular formula C26H28ClN5O4 and a molecular weight of 509.99 g/mol. Its IUPAC name is 3-[[2-[(Z)-2-amino-4-iminobut-2-enyl]-7-chloro-3-oxo-1H-isoindol-4-yl]amino]-4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[[2-[(Z)-2-amino-4-iminobut-2-enyl]-7-chloro-3-oxo-1H-isoindol-4-yl]amino]-4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione
• PubChem CID: 134531635
• Molecular Formula: C26H28ClN5O4
• Molecular Weight: 509.99 g/mol
• Exact Mass: 509.18
• IUPAC Name: 3-[[2-[(Z)-2-amino-4-iminobut-2-enyl]-7-chloro-3-oxo-1H-isoindol-4-yl]amino]-4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione
• SMILES: [H]/N=C/C=C(\N)CN1Cc2c(Cl)ccc(Nc3c(N[C@@H](c4ccc(C)o4)C(C)(C)C)c(=O)c3=O)c2C1=O
• InChI: InChI=1S/C26H28ClN5O4/c1-13-5-8-18(36-13)24(26(2,3)4)31-21-20(22(33)23(21)34)30-17-7-6-16(27)15-12-32(25(35)19(15)17)11-14(29)9-10-28/h5-10,24,28,30-31H,11-12,29H2,1-4H3/b14-9-,28-10+/t24-/m0/s1
• InChIKey: ULYXWPJTRIWHPA-SNGUIPANSA-N
• XLogP: 4.23
• TPSA: 141.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.99
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(Z)-2-amino-4-iminobut-2-enyl]-7-chloro-3-oxo-1H-isoindol-4-yl]amino]-4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[[2-[(Z)-2-amino-4-iminobut-2-enyl]-7-chloro-3-oxo-1H-isoindol-4-yl]amino]-4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione (CID 134531635) is 3-[[2-[(Z)-2-amino-4-iminobut-2-enyl]-7-chloro-3-oxo-1H-isoindol-4-yl]amino]-4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-[[2-[(Z)-2-amino-4-iminobut-2-enyl]-7-chloro-3-oxo-1H-isoindol-4-yl]amino]-4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[[2-[(Z)-2-amino-4-iminobut-2-enyl]-7-chloro-3-oxo-1H-isoindol-4-yl]amino]-4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione is [H]/N=C/C=C(\N)CN1Cc2c(Cl)ccc(Nc3c(N[C@@H](c4ccc(C)o4)C(C)(C)C)c(=O)c3=O)c2C1=O.

What is the InChIKey of 3-[[2-[(Z)-2-amino-4-iminobut-2-enyl]-7-chloro-3-oxo-1H-isoindol-4-yl]amino]-4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione?

The InChIKey is ULYXWPJTRIWHPA-SNGUIPANSA-N. The full InChI is InChI=1S/C26H28ClN5O4/c1-13-5-8-18(36-13)24(26(2,3)4)31-21-20(22(33)23(21)34)30-17-7-6-16(27)15-12-32(25(35)19(15)17)11-14(29)9-10-28/h5-10,24,28,30-31H,11-12,29H2,1-4H3/b14-9-,28-10+/t24-/m0/s1.

What are the key properties of 3-[[2-[(Z)-2-amino-4-iminobut-2-enyl]-7-chloro-3-oxo-1H-isoindol-4-yl]amino]-4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione?

3-[[2-[(Z)-2-amino-4-iminobut-2-enyl]-7-chloro-3-oxo-1H-isoindol-4-yl]amino]-4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 509.99 g/mol, XLogP of 4.23, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(Z)-2-amino-4-iminobut-2-enyl]-7-chloro-3-oxo-1H-isoindol-4-yl]amino]-4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 134531635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).