2-methylpropyl N-[(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)methyl]carbamate

C25H28N2O9 — CID 54723034

About 2-methylpropyl N-[(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)methyl]carbamate

2-methylpropyl N-[(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)methyl]carbamate (PubChem CID 54723034) has the molecular formula C25H28N2O9 and a molecular weight of 500.50 g/mol. Its IUPAC name is 2-methylpropyl N-[(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)methyl]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-[(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)methyl]carbamate
• PubChem CID: 54723034
• Molecular Formula: C25H28N2O9
• Molecular Weight: 500.50 g/mol
• Exact Mass: 500.18
• IUPAC Name: 2-methylpropyl N-[(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)methyl]carbamate
• SMILES: CC(C)COC(=O)NCc1ccc(O)c2c1CC1CC3CC(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O
• InChI: InChI=1S/C25H28N2O9/c1-10(2)9-36-24(34)27-8-11-3-4-15(28)18-14(11)6-12-5-13-7-16(29)19(23(26)33)22(32)25(13,35)21(31)17(12)20(18)30/h3-4,10,12-13,28,30,32,35H,5-9H2,1-2H3,(H2,26,33)(H,27,34)
• InChIKey: GMPISWYIKSOFGR-UHFFFAOYSA-N
• XLogP: 1.31
• TPSA: 196.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.50
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)methyl]carbamate?

The IUPAC name of 2-methylpropyl N-[(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)methyl]carbamate (CID 54723034) is 2-methylpropyl N-[(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)methyl]carbamate.

What is the SMILES notation for 2-methylpropyl N-[(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)methyl]carbamate?

The canonical SMILES for 2-methylpropyl N-[(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)methyl]carbamate is CC(C)COC(=O)NCc1ccc(O)c2c1CC1CC3CC(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O.

What is the InChIKey of 2-methylpropyl N-[(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)methyl]carbamate?

The InChIKey is GMPISWYIKSOFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O9/c1-10(2)9-36-24(34)27-8-11-3-4-15(28)18-14(11)6-12-5-13-7-16(29)19(23(26)33)22(32)25(13,35)21(31)17(12)20(18)30/h3-4,10,12-13,28,30,32,35H,5-9H2,1-2H3,(H2,26,33)(H,27,34).

What are the key properties of 2-methylpropyl N-[(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)methyl]carbamate?

2-methylpropyl N-[(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)methyl]carbamate has a molecular weight of 500.50 g/mol, XLogP of 1.31, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)methyl]carbamate is sourced from PubChem (CID 54723034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).