4-[[2-[[6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-methoxy-5-oxopentanoic acid

C23H42N4O8 — CID 155436603

About 4-[[2-[[6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-methoxy-5-oxopentanoic acid

4-[[2-[[6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-methoxy-5-oxopentanoic acid (PubChem CID 155436603) has the molecular formula C23H42N4O8 and a molecular weight of 502.61 g/mol. Its IUPAC name is 4-[[2-[[6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-methoxy-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[[6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-methoxy-5-oxopentanoic acid
• PubChem CID: 155436603
• Molecular Formula: C23H42N4O8
• Molecular Weight: 502.61 g/mol
• Exact Mass: 502.30
• IUPAC Name: 4-[[2-[[6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-methoxy-5-oxopentanoic acid
• SMILES: COC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H42N4O8/c1-14(2)13-17(20(31)25-16(21(32)34-6)10-11-18(28)29)26-19(30)15(9-7-8-12-24)27-22(33)35-23(3,4)5/h14-17H,7-13,24H2,1-6H3,(H,25,31)(H,26,30)(H,27,33)(H,28,29)
• InChIKey: ZBCBUIFCKHEYTN-UHFFFAOYSA-N
• XLogP: 1.06
• TPSA: 186.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.61
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-methoxy-5-oxopentanoic acid?

The IUPAC name of 4-[[2-[[6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-methoxy-5-oxopentanoic acid (CID 155436603) is 4-[[2-[[6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-methoxy-5-oxopentanoic acid.

What is the SMILES notation for 4-[[2-[[6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-methoxy-5-oxopentanoic acid?

The canonical SMILES for 4-[[2-[[6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-methoxy-5-oxopentanoic acid is COC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)OC(C)(C)C.

What is the InChIKey of 4-[[2-[[6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-methoxy-5-oxopentanoic acid?

The InChIKey is ZBCBUIFCKHEYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N4O8/c1-14(2)13-17(20(31)25-16(21(32)34-6)10-11-18(28)29)26-19(30)15(9-7-8-12-24)27-22(33)35-23(3,4)5/h14-17H,7-13,24H2,1-6H3,(H,25,31)(H,26,30)(H,27,33)(H,28,29).

What are the key properties of 4-[[2-[[6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-methoxy-5-oxopentanoic acid?

4-[[2-[[6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-methoxy-5-oxopentanoic acid has a molecular weight of 502.61 g/mol, XLogP of 1.06, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 155436603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).