(2R)-4-methyl-2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]pentanoic acid

C18H25N3O4 — CID 53214412

About (2R)-4-methyl-2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]pentanoic acid

(2R)-4-methyl-2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]pentanoic acid (PubChem CID 53214412) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is (2R)-4-methyl-2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2R)-4-methyl-2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]pentanoic acid
• PubChem CID: 53214412
• Molecular Formula: C18H25N3O4
• Molecular Weight: 347.42 g/mol
• Exact Mass: 347.18
• IUPAC Name: (2R)-4-methyl-2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]pentanoic acid
• SMILES: CC(C)C[C@@H](NC(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(=O)O
• InChI: InChI=1S/C18H25N3O4/c1-11(2)6-14(17(23)24)19-18(25)20-8-12-7-13(10-20)15-4-3-5-16(22)21(15)9-12/h3-5,11-14H,6-10H2,1-2H3,(H,19,25)(H,23,24)/t12-,13+,14-/m1/s1
• InChIKey: XYCDTEXPPATTQV-HZSPNIEDSA-N
• XLogP: 1.48
• TPSA: 91.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.42
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methyl-2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]pentanoic acid?

The IUPAC name of (2R)-4-methyl-2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]pentanoic acid (CID 53214412) is (2R)-4-methyl-2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]pentanoic acid.

What is the SMILES notation for (2R)-4-methyl-2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]pentanoic acid?

The canonical SMILES for (2R)-4-methyl-2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]pentanoic acid is CC(C)C[C@@H](NC(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(=O)O.

What is the InChIKey of (2R)-4-methyl-2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]pentanoic acid?

The InChIKey is XYCDTEXPPATTQV-HZSPNIEDSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-11(2)6-14(17(23)24)19-18(25)20-8-12-7-13(10-20)15-4-3-5-16(22)21(15)9-12/h3-5,11-14H,6-10H2,1-2H3,(H,19,25)(H,23,24)/t12-,13+,14-/m1/s1.

What are the key properties of (2R)-4-methyl-2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]pentanoic acid?

(2R)-4-methyl-2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]pentanoic acid has a molecular weight of 347.42 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-methyl-2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 53214412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).