[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazine-1-carboxylate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]piperazine-1-carboxylate;bis([[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazine-1-carboxylate)

C136H196N12O36 — CID 159680349

IUPAC[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazine-1-carboxylate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]piperazine-1-carboxylate;bis([[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazine-1-carboxylate)
SMILESCOCCOCCOCC(=O)N1CCN(C(=O)ONC(=O)Cc2ccc(CCCCc3ccccc3)cc2)CC1.COCCOCCOCCOCCOCC(=O)N1CCN(C(=O)ONC(=O)Cc2ccc(CCCCc3ccccc3)cc2)CC1.COCCOCCOCCOCCOCCOCC(=O)N1CCN(C(=O)ONC(=O)Cc2ccc(CCCCc3ccccc3)cc2)CC1.COCCOCCOCCOCCOCCOCC(=O)N1CCN(C(=O)ONC(=O)Cc2ccc(CCCCc3ccccc3)cc2)CC1
InChIInChI=1S/2C36H53N3O10.C34H49N3O9.C30H41N3O7/c2*1-43-19-20-44-21-22-45-23-24-46-25-26-47-27-28-48-30-35(41)38-15-17-39(18-16-38)36(42)49-37-34(40)29-33-13-11-32(12-14-33)10-6-5-9-31-7-3-2-4-8-31;1-41-19-20-42-21-22-43-23-24-44-25-26-45-28-33(39)36-15-17-37(18-16-36)34(40)46-35-32(38)27-31-13-11-30(12-14-31)10-6-5-9-29-7-3-2-4-8-29;1-37-19-20-38-21-22-39-24-29(35)32-15-17-33(18-16-32)30(36)40-31-28(34)23-27-13-11-26(12-14-27)10-6-5-9-25-7-3-2-4-8-25/h2*2-4,7-8,11-14H,5-6,9-10,15-30H2,1H3,(H,37,40);2-4,7-8,11-14H,5-6,9-10,15-28H2,1H3,(H,35,38);2-4,7-8,11-14H,5-6,9-10,15-24H2,1H3,(H,31,34)
InChIKeyMVDBRECTUWIEBL-UHFFFAOYSA-N
MW2575.11 g/mol
LogP11.28
Rot. Bonds84

About [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazine-1-carboxylate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]piperazine-1-carboxylate;bis([[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazine-1-carboxylate)

[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazine-1-carboxylate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]piperazine-1-carboxylate;bis([[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazine-1-carboxylate) (PubChem CID 159680349) has the molecular formula C136H196N12O36 and a molecular weight of 2575.11 g/mol. Its IUPAC name is [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazine-1-carboxylate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]piperazine-1-carboxylate;bis([[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazine-1-carboxylate).

Molecular Properties

Compound Name[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazine-1-carboxylate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]piperazine-1-carboxylate;bis([[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazine-1-carboxylate)
PubChem CID159680349
Molecular FormulaC136H196N12O36
Molecular Weight2575.11 g/mol
Exact Mass2573.39
IUPAC Name[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazine-1-carboxylate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]piperazine-1-carboxylate;bis([[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazine-1-carboxylate)
SMILESCOCCOCCOCC(=O)N1CCN(C(=O)ONC(=O)Cc2ccc(CCCCc3ccccc3)cc2)CC1.COCCOCCOCCOCCOCC(=O)N1CCN(C(=O)ONC(=O)Cc2ccc(CCCCc3ccccc3)cc2)CC1.COCCOCCOCCOCCOCCOCC(=O)N1CCN(C(=O)ONC(=O)Cc2ccc(CCCCc3ccccc3)cc2)CC1.COCCOCCOCCOCCOCCOCC(=O)N1CCN(C(=O)ONC(=O)Cc2ccc(CCCCc3ccccc3)cc2)CC1
InChIInChI=1S/2C36H53N3O10.C34H49N3O9.C30H41N3O7/c2*1-43-19-20-44-21-22-45-23-24-46-25-26-47-27-28-48-30-35(41)38-15-17-39(18-16-38)36(42)49-37-34(40)29-33-13-11-32(12-14-33)10-6-5-9-31-7-3-2-4-8-31;1-41-19-20-42-21-22-43-23-24-44-25-26-45-28-33(39)36-15-17-37(18-16-36)34(40)46-35-32(38)27-31-13-11-30(12-14-31)10-6-5-9-29-7-3-2-4-8-29;1-37-19-20-38-21-22-39-24-29(35)32-15-17-33(18-16-32)30(36)40-31-28(34)23-27-13-11-26(12-14-27)10-6-5-9-25-7-3-2-4-8-25/h2*2-4,7-8,11-14H,5-6,9-10,15-30H2,1H3,(H,37,40);2-4,7-8,11-14H,5-6,9-10,15-28H2,1H3,(H,35,38);2-4,7-8,11-14H,5-6,9-10,15-24H2,1H3,(H,31,34)
InChIKeyMVDBRECTUWIEBL-UHFFFAOYSA-N
XLogP11.28
TPSA500.40 Ų
H-Bond Donors4
H-Bond Acceptors36
Rotatable Bonds84
Heavy Atoms184
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002575.11
LogP ≤ 511.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazine-1-carboxylate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]piperazine-1-carboxylate;bis([[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazine-1-carboxylate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazine-1-carboxylate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]piperazine-1-carboxylate;bis([[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazine-1-carboxylate)?
The IUPAC name of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazine-1-carboxylate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]piperazine-1-carboxylate;bis([[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazine-1-carboxylate) (CID 159680349) is [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazine-1-carboxylate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]piperazine-1-carboxylate;bis([[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazine-1-carboxylate).
What is the SMILES notation for [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazine-1-carboxylate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]piperazine-1-carboxylate;bis([[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazine-1-carboxylate)?
The canonical SMILES for [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazine-1-carboxylate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]piperazine-1-carboxylate;bis([[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazine-1-carboxylate) is COCCOCCOCC(=O)N1CCN(C(=O)ONC(=O)Cc2ccc(CCCCc3ccccc3)cc2)CC1.COCCOCCOCCOCCOCC(=O)N1CCN(C(=O)ONC(=O)Cc2ccc(CCCCc3ccccc3)cc2)CC1.COCCOCCOCCOCCOCCOCC(=O)N1CCN(C(=O)ONC(=O)Cc2ccc(CCCCc3ccccc3)cc2)CC1.COCCOCCOCCOCCOCCOCC(=O)N1CCN(C(=O)ONC(=O)Cc2ccc(CCCCc3ccccc3)cc2)CC1.
What is the InChIKey of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazine-1-carboxylate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]piperazine-1-carboxylate;bis([[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazine-1-carboxylate)?
The InChIKey is MVDBRECTUWIEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C36H53N3O10.C34H49N3O9.C30H41N3O7/c2*1-43-19-20-44-21-22-45-23-24-46-25-26-47-27-28-48-30-35(41)38-15-17-39(18-16-38)36(42)49-37-34(40)29-33-13-11-32(12-14-33)10-6-5-9-31-7-3-2-4-8-31;1-41-19-20-42-21-22-43-23-24-44-25-26-45-28-33(39)36-15-17-37(18-16-36)34(40)46-35-32(38)27-31-13-11-30(12-14-31)10-6-5-9-29-7-3-2-4-8-29;1-37-19-20-38-21-22-39-24-29(35)32-15-17-33(18-16-32)30(36)40-31-28(34)23-27-13-11-26(12-14-27)10-6-5-9-25-7-3-2-4-8-25/h2*2-4,7-8,11-14H,5-6,9-10,15-30H2,1H3,(H,37,40);2-4,7-8,11-14H,5-6,9-10,15-28H2,1H3,(H,35,38);2-4,7-8,11-14H,5-6,9-10,15-24H2,1H3,(H,31,34).
What are the key properties of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazine-1-carboxylate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]piperazine-1-carboxylate;bis([[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazine-1-carboxylate)?
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazine-1-carboxylate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]piperazine-1-carboxylate;bis([[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazine-1-carboxylate) has a molecular weight of 2575.11 g/mol, XLogP of 11.28, 84 rotatable bonds, 4 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazine-1-carboxylate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]piperazine-1-carboxylate;bis([[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazine-1-carboxylate) is sourced from PubChem (CID 159680349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).