1-[[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-[6-[[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methylcarbamoylamino]hexyl]urea

C24H38N4O2 — CID 11835105

IUPAC1-[[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-[6-[[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methylcarbamoylamino]hexyl]urea
SMILESO=C(NCCCCCCNC(=O)NC[C@H]1CC2C=CC1C2)NC[C@H]1CC2C=CC1C2
InChIInChI=1S/C24H38N4O2/c29-23(27-15-21-13-17-5-7-19(21)11-17)25-9-3-1-2-4-10-26-24(30)28-16-22-14-18-6-8-20(22)12-18/h5-8,17-22H,1-4,9-16H2,(H2,25,27,29)(H2,26,28,30)/t17?,18?,19?,20?,21-,22-/m1/s1
InChIKeyJNPMQSQIIWXJBB-SMKOLOHRSA-N
MW414.59 g/mol
LogP3.57
Rot. Bonds11

About 1-[[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-[6-[[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methylcarbamoylamino]hexyl]urea

1-[[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-[6-[[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methylcarbamoylamino]hexyl]urea (PubChem CID 11835105) has the molecular formula C24H38N4O2 and a molecular weight of 414.59 g/mol. Its IUPAC name is 1-[[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-[6-[[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methylcarbamoylamino]hexyl]urea.

Molecular Properties

Compound Name1-[[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-[6-[[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methylcarbamoylamino]hexyl]urea
PubChem CID11835105
Molecular FormulaC24H38N4O2
Molecular Weight414.59 g/mol
Exact Mass414.30
IUPAC Name1-[[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-[6-[[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methylcarbamoylamino]hexyl]urea
SMILESO=C(NCCCCCCNC(=O)NC[C@H]1CC2C=CC1C2)NC[C@H]1CC2C=CC1C2
InChIInChI=1S/C24H38N4O2/c29-23(27-15-21-13-17-5-7-19(21)11-17)25-9-3-1-2-4-10-26-24(30)28-16-22-14-18-6-8-20(22)12-18/h5-8,17-22H,1-4,9-16H2,(H2,25,27,29)(H2,26,28,30)/t17?,18?,19?,20?,21-,22-/m1/s1
InChIKeyJNPMQSQIIWXJBB-SMKOLOHRSA-N
XLogP3.57
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-[6-[[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methylcarbamoylamino]hexyl]urea?
The IUPAC name of 1-[[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-[6-[[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methylcarbamoylamino]hexyl]urea (CID 11835105) is 1-[[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-[6-[[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methylcarbamoylamino]hexyl]urea.
What is the SMILES notation for 1-[[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-[6-[[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methylcarbamoylamino]hexyl]urea?
The canonical SMILES for 1-[[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-[6-[[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methylcarbamoylamino]hexyl]urea is O=C(NCCCCCCNC(=O)NC[C@H]1CC2C=CC1C2)NC[C@H]1CC2C=CC1C2.
What is the InChIKey of 1-[[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-[6-[[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methylcarbamoylamino]hexyl]urea?
The InChIKey is JNPMQSQIIWXJBB-SMKOLOHRSA-N. The full InChI is InChI=1S/C24H38N4O2/c29-23(27-15-21-13-17-5-7-19(21)11-17)25-9-3-1-2-4-10-26-24(30)28-16-22-14-18-6-8-20(22)12-18/h5-8,17-22H,1-4,9-16H2,(H2,25,27,29)(H2,26,28,30)/t17?,18?,19?,20?,21-,22-/m1/s1.
What are the key properties of 1-[[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-[6-[[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methylcarbamoylamino]hexyl]urea?
1-[[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-[6-[[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methylcarbamoylamino]hexyl]urea has a molecular weight of 414.59 g/mol, XLogP of 3.57, 11 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-[6-[[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methylcarbamoylamino]hexyl]urea is sourced from PubChem (CID 11835105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).