methyl 2-[(4S,7S)-5-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl]-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetate

C25H40N4O7 — CID 10720434

About methyl 2-[(4S,7S)-5-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl]-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetate

methyl 2-[(4S,7S)-5-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl]-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetate (PubChem CID 10720434) has the molecular formula C25H40N4O7 and a molecular weight of 508.62 g/mol. Its IUPAC name is methyl 2-[(4S,7S)-5-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl]-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(4S,7S)-5-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl]-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetate
• PubChem CID: 10720434
• Molecular Formula: C25H40N4O7
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.29
• IUPAC Name: methyl 2-[(4S,7S)-5-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl]-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetate
• SMILES: COC(=O)C[C@H]1C(=O)N2C3CCC(CC3)[C@H]2C(=O)N1CC(=O)NCCCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H40N4O7/c1-25(2,3)36-24(34)27-13-7-5-6-12-26-19(30)15-28-18(14-20(31)35-4)22(32)29-17-10-8-16(9-11-17)21(29)23(28)33/h16-18,21H,5-15H2,1-4H3,(H,26,30)(H,27,34)/t16?,17?,18-,21-/m0/s1
• InChIKey: MLIKLYBCAQWODN-XVAHUTHZSA-N
• XLogP: 1.34
• TPSA: 134.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4S,7S)-5-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl]-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetate?

The IUPAC name of methyl 2-[(4S,7S)-5-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl]-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetate (CID 10720434) is methyl 2-[(4S,7S)-5-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl]-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetate.

What is the SMILES notation for methyl 2-[(4S,7S)-5-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl]-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetate?

The canonical SMILES for methyl 2-[(4S,7S)-5-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl]-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetate is COC(=O)C[C@H]1C(=O)N2C3CCC(CC3)[C@H]2C(=O)N1CC(=O)NCCCCCNC(=O)OC(C)(C)C.

What is the InChIKey of methyl 2-[(4S,7S)-5-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl]-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetate?

The InChIKey is MLIKLYBCAQWODN-XVAHUTHZSA-N. The full InChI is InChI=1S/C25H40N4O7/c1-25(2,3)36-24(34)27-13-7-5-6-12-26-19(30)15-28-18(14-20(31)35-4)22(32)29-17-10-8-16(9-11-17)21(29)23(28)33/h16-18,21H,5-15H2,1-4H3,(H,26,30)(H,27,34)/t16?,17?,18-,21-/m0/s1.

What are the key properties of methyl 2-[(4S,7S)-5-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl]-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetate?

methyl 2-[(4S,7S)-5-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl]-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetate has a molecular weight of 508.62 g/mol, XLogP of 1.34, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(4S,7S)-5-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl]-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetate is sourced from PubChem (CID 10720434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).