amino-[4-[4-[[4-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperazin-1-yl]-phenylmethyl]phenyl]but-3-ynyl]carbamic acid

C30H40N4O5 — CID 91596750

About amino-[4-[4-[[4-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperazin-1-yl]-phenylmethyl]phenyl]but-3-ynyl]carbamic acid

amino-[4-[4-[[4-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperazin-1-yl]-phenylmethyl]phenyl]but-3-ynyl]carbamic acid (PubChem CID 91596750) has the molecular formula C30H40N4O5 and a molecular weight of 536.67 g/mol. Its IUPAC name is amino-[4-[4-[[4-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperazin-1-yl]-phenylmethyl]phenyl]but-3-ynyl]carbamic acid.

Molecular Properties

• Compound Name: amino-[4-[4-[[4-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperazin-1-yl]-phenylmethyl]phenyl]but-3-ynyl]carbamic acid
• PubChem CID: 91596750
• Molecular Formula: C30H40N4O5
• Molecular Weight: 536.67 g/mol
• Exact Mass: 536.30
• IUPAC Name: amino-[4-[4-[[4-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperazin-1-yl]-phenylmethyl]phenyl]but-3-ynyl]carbamic acid
• SMILES: CC(C)(C)OC(=O)COCCN1CCN(C(c2ccccc2)c2ccc(C#CCCN(N)C(=O)O)cc2)CC1
• InChI: InChI=1S/C30H40N4O5/c1-30(2,3)39-27(35)23-38-22-21-32-17-19-33(20-18-32)28(25-10-5-4-6-11-25)26-14-12-24(13-15-26)9-7-8-16-34(31)29(36)37/h4-6,10-15,28H,8,16-23,31H2,1-3H3,(H,36,37)
• InChIKey: ZQVPJTUIQKDUBP-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 108.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.67
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of amino-[4-[4-[[4-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperazin-1-yl]-phenylmethyl]phenyl]but-3-ynyl]carbamic acid?

The IUPAC name of amino-[4-[4-[[4-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperazin-1-yl]-phenylmethyl]phenyl]but-3-ynyl]carbamic acid (CID 91596750) is amino-[4-[4-[[4-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperazin-1-yl]-phenylmethyl]phenyl]but-3-ynyl]carbamic acid.

What is the SMILES notation for amino-[4-[4-[[4-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperazin-1-yl]-phenylmethyl]phenyl]but-3-ynyl]carbamic acid?

The canonical SMILES for amino-[4-[4-[[4-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperazin-1-yl]-phenylmethyl]phenyl]but-3-ynyl]carbamic acid is CC(C)(C)OC(=O)COCCN1CCN(C(c2ccccc2)c2ccc(C#CCCN(N)C(=O)O)cc2)CC1.

What is the InChIKey of amino-[4-[4-[[4-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperazin-1-yl]-phenylmethyl]phenyl]but-3-ynyl]carbamic acid?

The InChIKey is ZQVPJTUIQKDUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O5/c1-30(2,3)39-27(35)23-38-22-21-32-17-19-33(20-18-32)28(25-10-5-4-6-11-25)26-14-12-24(13-15-26)9-7-8-16-34(31)29(36)37/h4-6,10-15,28H,8,16-23,31H2,1-3H3,(H,36,37).

What are the key properties of amino-[4-[4-[[4-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperazin-1-yl]-phenylmethyl]phenyl]but-3-ynyl]carbamic acid?

amino-[4-[4-[[4-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperazin-1-yl]-phenylmethyl]phenyl]but-3-ynyl]carbamic acid has a molecular weight of 536.67 g/mol, XLogP of 3.35, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for amino-[4-[4-[[4-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperazin-1-yl]-phenylmethyl]phenyl]but-3-ynyl]carbamic acid is sourced from PubChem (CID 91596750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).