5-amino-3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide

C22H26N4O4 — CID 71190340

About 5-amino-3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide

5-amino-3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide (PubChem CID 71190340) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 5-amino-3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

• Compound Name: 5-amino-3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide
• PubChem CID: 71190340
• Molecular Formula: C22H26N4O4
• Molecular Weight: 410.47 g/mol
• Exact Mass: 410.20
• IUPAC Name: 5-amino-3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide
• SMILES: CC[C@@H](Nc1c(NC2=CC(N)CC(C(=O)N(C)C)=C2O)c(=O)c1=O)c1ccccc1
• InChI: InChI=1S/C22H26N4O4/c1-4-15(12-8-6-5-7-9-12)24-17-18(21(29)20(17)28)25-16-11-13(23)10-14(19(16)27)22(30)26(2)3/h5-9,11,13,15,24-25,27H,4,10,23H2,1-3H3/t13?,15-/m1/s1
• InChIKey: OOGFSRKDPXJLFI-AWKYBWMHSA-N
• XLogP: 1.77
• TPSA: 124.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.47
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide?

The IUPAC name of 5-amino-3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide (CID 71190340) is 5-amino-3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide.

What is the SMILES notation for 5-amino-3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide?

The canonical SMILES for 5-amino-3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide is CC[C@@H](Nc1c(NC2=CC(N)CC(C(=O)N(C)C)=C2O)c(=O)c1=O)c1ccccc1.

What is the InChIKey of 5-amino-3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide?

The InChIKey is OOGFSRKDPXJLFI-AWKYBWMHSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-4-15(12-8-6-5-7-9-12)24-17-18(21(29)20(17)28)25-16-11-13(23)10-14(19(16)27)22(30)26(2)3/h5-9,11,13,15,24-25,27H,4,10,23H2,1-3H3/t13?,15-/m1/s1.

What are the key properties of 5-amino-3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide?

5-amino-3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide has a molecular weight of 410.47 g/mol, XLogP of 1.77, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 71190340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).