2-[4-[3-[1-[(Z)-(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]-2-methylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

C27H42N4O6 — CID 143776645

About 2-[4-[3-[1-[(Z)-(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]-2-methylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

2-[4-[3-[1-[(Z)-(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]-2-methylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (PubChem CID 143776645) has the molecular formula C27H42N4O6 and a molecular weight of 518.66 g/mol. Its IUPAC name is 2-[4-[3-[1-[(Z)-(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]-2-methylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-[1-[(Z)-(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]-2-methylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
• PubChem CID: 143776645
• Molecular Formula: C27H42N4O6
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.31
• IUPAC Name: 2-[4-[3-[1-[(Z)-(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]-2-methylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
• SMILES: Cc1cc(OCCCC2CCN(C(=O)/N=C(\N)C(C)C)CC2)ccc1C(NC(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C27H42N4O6/c1-17(2)23(28)30-25(34)31-13-11-19(12-14-31)8-7-15-36-20-9-10-21(18(3)16-20)22(24(32)33)29-26(35)37-27(4,5)6/h9-10,16-17,19,22H,7-8,11-15H2,1-6H3,(H,29,35)(H,32,33)(H2,28,30,34)
• InChIKey: OUMKINXXRJNIMC-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 143.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.66
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[1-[(Z)-(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]-2-methylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?

The IUPAC name of 2-[4-[3-[1-[(Z)-(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]-2-methylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (CID 143776645) is 2-[4-[3-[1-[(Z)-(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]-2-methylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

What is the SMILES notation for 2-[4-[3-[1-[(Z)-(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]-2-methylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?

The canonical SMILES for 2-[4-[3-[1-[(Z)-(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]-2-methylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is Cc1cc(OCCCC2CCN(C(=O)/N=C(\N)C(C)C)CC2)ccc1C(NC(=O)OC(C)(C)C)C(=O)O.

What is the InChIKey of 2-[4-[3-[1-[(Z)-(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]-2-methylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?

The InChIKey is OUMKINXXRJNIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N4O6/c1-17(2)23(28)30-25(34)31-13-11-19(12-14-31)8-7-15-36-20-9-10-21(18(3)16-20)22(24(32)33)29-26(35)37-27(4,5)6/h9-10,16-17,19,22H,7-8,11-15H2,1-6H3,(H,29,35)(H,32,33)(H2,28,30,34).

What are the key properties of 2-[4-[3-[1-[(Z)-(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]-2-methylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?

2-[4-[3-[1-[(Z)-(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]-2-methylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid has a molecular weight of 518.66 g/mol, XLogP of 4.65, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[1-[(Z)-(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]-2-methylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is sourced from PubChem (CID 143776645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).