[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoylamino]propanoyl]piperazine-1-carboxylate

C34H49N5O8 — CID 118244494

IUPAC[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoylamino]propanoyl]piperazine-1-carboxylate
SMILESCOCCOCCOCCNC(=O)NCCC(=O)N1CCN(C(=O)ONC(=O)Cc2ccc(CCCCc3ccccc3)cc2)CC1
InChIInChI=1S/C34H49N5O8/c1-44-23-24-46-26-25-45-22-17-36-33(42)35-16-15-32(41)38-18-20-39(21-19-38)34(43)47-37-31(40)27-30-13-11-29(12-14-30)10-6-5-9-28-7-3-2-4-8-28/h2-4,7-8,11-14H,5-6,9-10,15-27H2,1H3,(H,37,40)(H2,35,36,42)
InChIKeyJUJMYRCIACAOSA-UHFFFAOYSA-N
MW655.79 g/mol
LogP2.48
Rot. Bonds19

About [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoylamino]propanoyl]piperazine-1-carboxylate

[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoylamino]propanoyl]piperazine-1-carboxylate (PubChem CID 118244494) has the molecular formula C34H49N5O8 and a molecular weight of 655.79 g/mol. Its IUPAC name is [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoylamino]propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoylamino]propanoyl]piperazine-1-carboxylate
PubChem CID118244494
Molecular FormulaC34H49N5O8
Molecular Weight655.79 g/mol
Exact Mass655.36
IUPAC Name[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoylamino]propanoyl]piperazine-1-carboxylate
SMILESCOCCOCCOCCNC(=O)NCCC(=O)N1CCN(C(=O)ONC(=O)Cc2ccc(CCCCc3ccccc3)cc2)CC1
InChIInChI=1S/C34H49N5O8/c1-44-23-24-46-26-25-45-22-17-36-33(42)35-16-15-32(41)38-18-20-39(21-19-38)34(43)47-37-31(40)27-30-13-11-29(12-14-30)10-6-5-9-28-7-3-2-4-8-28/h2-4,7-8,11-14H,5-6,9-10,15-27H2,1H3,(H,37,40)(H2,35,36,42)
InChIKeyJUJMYRCIACAOSA-UHFFFAOYSA-N
XLogP2.48
TPSA147.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.79
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[[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
N-[5-[4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]-2,5-dioxopentyl]-2-[4-(4-phenylbutyl)phenyl]acetamide
CID 118247640
N-[3-(4-methoxyphenyl)propyl]-3-[(2-phenylacetyl)amino]propanamide
CID 55919627
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-aminopropanoate
CID 143492703
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-5-(4-methoxyphenyl)pentanamide
CID 110306347
N-(3-morpholin-4-yl-3-oxopropyl)-2-phenylacetamide
CID 29418767
tert-butyl 4-(5-phenylpentanoyl)piperazine-1-carboxylate
CID 110312066
1-(4-methylpiperazin-1-yl)-11-phenylundecan-1-one
CID 10545423
1-(4-methylpiperazin-1-yl)-7-phenylheptan-1-one
CID 10827239
N-[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]-2-phenylacetamide
CID 119542661
N-[2-(2-methoxyethoxy)ethyl]-4-phenylbutan-1-amine
CID 114333296
1-[4-[2-(4-aminophenyl)acetyl]piperazin-1-yl]-4-phenylbutan-1-one
CID 119444704

Frequently Asked Questions

What is the IUPAC name of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoylamino]propanoyl]piperazine-1-carboxylate?
The IUPAC name of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoylamino]propanoyl]piperazine-1-carboxylate (CID 118244494) is [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoylamino]propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoylamino]propanoyl]piperazine-1-carboxylate?
The canonical SMILES for [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoylamino]propanoyl]piperazine-1-carboxylate is COCCOCCOCCNC(=O)NCCC(=O)N1CCN(C(=O)ONC(=O)Cc2ccc(CCCCc3ccccc3)cc2)CC1.
What is the InChIKey of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoylamino]propanoyl]piperazine-1-carboxylate?
The InChIKey is JUJMYRCIACAOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N5O8/c1-44-23-24-46-26-25-45-22-17-36-33(42)35-16-15-32(41)38-18-20-39(21-19-38)34(43)47-37-31(40)27-30-13-11-29(12-14-30)10-6-5-9-28-7-3-2-4-8-28/h2-4,7-8,11-14H,5-6,9-10,15-27H2,1H3,(H,37,40)(H2,35,36,42).
What are the key properties of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoylamino]propanoyl]piperazine-1-carboxylate?
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoylamino]propanoyl]piperazine-1-carboxylate has a molecular weight of 655.79 g/mol, XLogP of 2.48, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoylamino]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 118244494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).