1-(pyren-1-ylmethyl)-3-[2-[2-(pyren-1-ylmethylcarbamoylamino)ethyldisulfanyl]ethyl]urea

C40H34N4O2S2 — CID 102138819

IUPAC1-(pyren-1-ylmethyl)-3-[2-[2-(pyren-1-ylmethylcarbamoylamino)ethyldisulfanyl]ethyl]urea
SMILESO=C(NCCSSCCNC(=O)NCc1ccc2ccc3cccc4ccc1c2c34)NCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C40H34N4O2S2/c45-39(43-23-31-13-11-29-9-7-25-3-1-5-27-15-17-33(31)37(29)35(25)27)41-19-21-47-48-22-20-42-40(46)44-24-32-14-12-30-10-8-26-4-2-6-28-16-18-34(32)38(30)36(26)28/h1-18H,19-24H2,(H2,41,43,45)(H2,42,44,46)
InChIKeyZMMHMNWLWFDMBS-UHFFFAOYSA-N
MW666.87 g/mol
LogP9.16
Rot. Bonds11

About 1-(pyren-1-ylmethyl)-3-[2-[2-(pyren-1-ylmethylcarbamoylamino)ethyldisulfanyl]ethyl]urea

1-(pyren-1-ylmethyl)-3-[2-[2-(pyren-1-ylmethylcarbamoylamino)ethyldisulfanyl]ethyl]urea (PubChem CID 102138819) has the molecular formula C40H34N4O2S2 and a molecular weight of 666.87 g/mol. Its IUPAC name is 1-(pyren-1-ylmethyl)-3-[2-[2-(pyren-1-ylmethylcarbamoylamino)ethyldisulfanyl]ethyl]urea.

Molecular Properties

Compound Name1-(pyren-1-ylmethyl)-3-[2-[2-(pyren-1-ylmethylcarbamoylamino)ethyldisulfanyl]ethyl]urea
PubChem CID102138819
Molecular FormulaC40H34N4O2S2
Molecular Weight666.87 g/mol
Exact Mass666.21
IUPAC Name1-(pyren-1-ylmethyl)-3-[2-[2-(pyren-1-ylmethylcarbamoylamino)ethyldisulfanyl]ethyl]urea
SMILESO=C(NCCSSCCNC(=O)NCc1ccc2ccc3cccc4ccc1c2c34)NCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C40H34N4O2S2/c45-39(43-23-31-13-11-29-9-7-25-3-1-5-27-15-17-33(31)37(29)35(25)27)41-19-21-47-48-22-20-42-40(46)44-24-32-14-12-30-10-8-26-4-2-6-28-16-18-34(32)38(30)36(26)28/h1-18H,19-24H2,(H2,41,43,45)(H2,42,44,46)
InChIKeyZMMHMNWLWFDMBS-UHFFFAOYSA-N
XLogP9.16
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.87
LogP ≤ 59.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-propyl-2-pyren-1-ylacetamide
CID 139212800
N-(pyren-1-ylmethyl)hexanamide
CID 146294504
trihydroxy-[4-(pyren-1-ylmethylcarbamoyl)phenyl]boranuide
CID 132503233
8-[[11-(2,5-dioxopyrrol-1-yl)-8-oxoundecyl]disulfanyl]-N-(pyren-1-ylmethyl)octanamide
CID 158966160
N-propan-2-yl-2-pyren-1-ylacetamide
CID 59310583
6-[(2-pyren-1-ylacetyl)amino]hexanoic acid
CID 102366960
2-amino-3-pyren-1-ylpropanoic acid
CID 53462380
1-ethylpyrene;propane
CID 144711239
1-ethylpyrene;methane
CID 142201759
2-[4-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]phenyl]phenyl]phenoxy]-N-(pyren-1-ylmethyl)acetamide
CID 102577709
4-pyren-1-ylbutanoic acid
CID 158173508
methyl 2-(pyren-1-ylmethyl)prop-2-enoate
CID 87326387

Frequently Asked Questions

What is the IUPAC name of 1-(pyren-1-ylmethyl)-3-[2-[2-(pyren-1-ylmethylcarbamoylamino)ethyldisulfanyl]ethyl]urea?
The IUPAC name of 1-(pyren-1-ylmethyl)-3-[2-[2-(pyren-1-ylmethylcarbamoylamino)ethyldisulfanyl]ethyl]urea (CID 102138819) is 1-(pyren-1-ylmethyl)-3-[2-[2-(pyren-1-ylmethylcarbamoylamino)ethyldisulfanyl]ethyl]urea.
What is the SMILES notation for 1-(pyren-1-ylmethyl)-3-[2-[2-(pyren-1-ylmethylcarbamoylamino)ethyldisulfanyl]ethyl]urea?
The canonical SMILES for 1-(pyren-1-ylmethyl)-3-[2-[2-(pyren-1-ylmethylcarbamoylamino)ethyldisulfanyl]ethyl]urea is O=C(NCCSSCCNC(=O)NCc1ccc2ccc3cccc4ccc1c2c34)NCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 1-(pyren-1-ylmethyl)-3-[2-[2-(pyren-1-ylmethylcarbamoylamino)ethyldisulfanyl]ethyl]urea?
The InChIKey is ZMMHMNWLWFDMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N4O2S2/c45-39(43-23-31-13-11-29-9-7-25-3-1-5-27-15-17-33(31)37(29)35(25)27)41-19-21-47-48-22-20-42-40(46)44-24-32-14-12-30-10-8-26-4-2-6-28-16-18-34(32)38(30)36(26)28/h1-18H,19-24H2,(H2,41,43,45)(H2,42,44,46).
What are the key properties of 1-(pyren-1-ylmethyl)-3-[2-[2-(pyren-1-ylmethylcarbamoylamino)ethyldisulfanyl]ethyl]urea?
1-(pyren-1-ylmethyl)-3-[2-[2-(pyren-1-ylmethylcarbamoylamino)ethyldisulfanyl]ethyl]urea has a molecular weight of 666.87 g/mol, XLogP of 9.16, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyren-1-ylmethyl)-3-[2-[2-(pyren-1-ylmethylcarbamoylamino)ethyldisulfanyl]ethyl]urea is sourced from PubChem (CID 102138819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).