methyl 2-[[3-[[1-[3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxooctanoyl]amino]acetate

C31H54N4O9 — CID 21016957

About methyl 2-[[3-[[1-[3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxooctanoyl]amino]acetate

methyl 2-[[3-[[1-[3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxooctanoyl]amino]acetate (PubChem CID 21016957) has the molecular formula C31H54N4O9 and a molecular weight of 626.79 g/mol. Its IUPAC name is methyl 2-[[3-[[1-[3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxooctanoyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[3-[[1-[3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxooctanoyl]amino]acetate
• PubChem CID: 21016957
• Molecular Formula: C31H54N4O9
• Molecular Weight: 626.79 g/mol
• Exact Mass: 626.39
• IUPAC Name: methyl 2-[[3-[[1-[3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxooctanoyl]amino]acetate
• SMILES: CCCCCC(NC(=O)C1CC(OC(C)(C)C)CN1C(=O)C(NC(=O)OCC(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)OC
• InChI: InChI=1S/C31H54N4O9/c1-11-12-13-14-21(24(37)27(39)32-16-23(36)42-10)33-26(38)22-15-20(44-31(7,8)9)17-35(22)28(40)25(30(4,5)6)34-29(41)43-18-19(2)3/h19-22,25H,11-18H2,1-10H3,(H,32,39)(H,33,38)(H,34,41)
• InChIKey: ZAZMPRTXMXOIBM-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 169.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.79
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[[1-[3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxooctanoyl]amino]acetate?

The IUPAC name of methyl 2-[[3-[[1-[3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxooctanoyl]amino]acetate (CID 21016957) is methyl 2-[[3-[[1-[3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxooctanoyl]amino]acetate.

What is the SMILES notation for methyl 2-[[3-[[1-[3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxooctanoyl]amino]acetate?

The canonical SMILES for methyl 2-[[3-[[1-[3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxooctanoyl]amino]acetate is CCCCCC(NC(=O)C1CC(OC(C)(C)C)CN1C(=O)C(NC(=O)OCC(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)OC.

What is the InChIKey of methyl 2-[[3-[[1-[3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxooctanoyl]amino]acetate?

The InChIKey is ZAZMPRTXMXOIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54N4O9/c1-11-12-13-14-21(24(37)27(39)32-16-23(36)42-10)33-26(38)22-15-20(44-31(7,8)9)17-35(22)28(40)25(30(4,5)6)34-29(41)43-18-19(2)3/h19-22,25H,11-18H2,1-10H3,(H,32,39)(H,33,38)(H,34,41).

What are the key properties of methyl 2-[[3-[[1-[3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxooctanoyl]amino]acetate?

methyl 2-[[3-[[1-[3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxooctanoyl]amino]acetate has a molecular weight of 626.79 g/mol, XLogP of 2.49, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[3-[[1-[3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxooctanoyl]amino]acetate is sourced from PubChem (CID 21016957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).