tert-butyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanoate

C25H37N3O6 — CID 162873031

About tert-butyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanoate

tert-butyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanoate (PubChem CID 162873031) has the molecular formula C25H37N3O6 and a molecular weight of 475.59 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanoate.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanoate
• PubChem CID: 162873031
• Molecular Formula: C25H37N3O6
• Molecular Weight: 475.59 g/mol
• Exact Mass: 475.27
• IUPAC Name: tert-butyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanoate
• SMILES: CC(C)(C)OC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2
• InChI: InChI=1S/C25H37N3O6/c1-24(2,3)33-21(30)11-10-18(26-23(32)34-25(4,5)6)22(31)27-13-16-12-17(15-27)19-8-7-9-20(29)28(19)14-16/h7-9,16-18H,10-15H2,1-6H3,(H,26,32)/t16-,17-,18+/m1/s1
• InChIKey: BJMBJJIDJJVYHJ-KURKYZTESA-N
• XLogP: 2.81
• TPSA: 106.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.59
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanoate?

The IUPAC name of tert-butyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanoate (CID 162873031) is tert-butyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanoate.

What is the SMILES notation for tert-butyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanoate?

The canonical SMILES for tert-butyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanoate is CC(C)(C)OC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2.

What is the InChIKey of tert-butyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanoate?

The InChIKey is BJMBJJIDJJVYHJ-KURKYZTESA-N. The full InChI is InChI=1S/C25H37N3O6/c1-24(2,3)33-21(30)11-10-18(26-23(32)34-25(4,5)6)22(31)27-13-16-12-17(15-27)19-8-7-9-20(29)28(19)14-16/h7-9,16-18H,10-15H2,1-6H3,(H,26,32)/t16-,17-,18+/m1/s1.

What are the key properties of tert-butyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanoate?

tert-butyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanoate has a molecular weight of 475.59 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanoate is sourced from PubChem (CID 162873031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).