1-amino-1-[28-[amino(carbamoyl)amino]octacosyl]urea

C30H64N6O2 — CID 174875426

IUPAC1-amino-1-[28-[amino(carbamoyl)amino]octacosyl]urea
SMILESNC(=O)N(N)CCCCCCCCCCCCCCCCCCCCCCCCCCCCN(N)C(N)=O
InChIInChI=1S/C30H64N6O2/c31-29(37)35(33)27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-36(34)30(32)38/h1-28,33-34H2,(H2,31,37)(H2,32,38)
InChIKeyGPOKTXUFSJKJSQ-UHFFFAOYSA-N
MW540.88 g/mol
LogP7.64
Rot. Bonds29

About 1-amino-1-[28-[amino(carbamoyl)amino]octacosyl]urea

1-amino-1-[28-[amino(carbamoyl)amino]octacosyl]urea (PubChem CID 174875426) has the molecular formula C30H64N6O2 and a molecular weight of 540.88 g/mol. Its IUPAC name is 1-amino-1-[28-[amino(carbamoyl)amino]octacosyl]urea.

Molecular Properties

Compound Name1-amino-1-[28-[amino(carbamoyl)amino]octacosyl]urea
PubChem CID174875426
Molecular FormulaC30H64N6O2
Molecular Weight540.88 g/mol
Exact Mass540.51
IUPAC Name1-amino-1-[28-[amino(carbamoyl)amino]octacosyl]urea
SMILESNC(=O)N(N)CCCCCCCCCCCCCCCCCCCCCCCCCCCCN(N)C(N)=O
InChIInChI=1S/C30H64N6O2/c31-29(37)35(33)27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-36(34)30(32)38/h1-28,33-34H2,(H2,31,37)(H2,32,38)
InChIKeyGPOKTXUFSJKJSQ-UHFFFAOYSA-N
XLogP7.64
TPSA144.70 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.88
LogP ≤ 57.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-amino-1-[5-[amino(carbamoyl)amino]pentyl]urea;dihydrochloride
CID 174463274
1-amino-1-[10-[amino(carbamoyl)amino]-5-hydroxydecyl]urea
CID 174619807
1-amino-1-[3-[3-[amino(carbamoyl)amino]propylamino]propyl]urea
CID 174815065
1-amino-1-[8-[amino(carbamoyl)amino]-4-(2-aminoethyl)octyl]urea
CID 174894318
1-amino-1-[5-[amino(carbamoyl)amino]-3-oxopentyl]urea
CID 174870360
1-amino-1-(4-phenylbutyl)urea
CID 170908979
5-[amino(carbamoyl)amino]-2-[[amino(carbamoyl)amino]methyl]pentanoic acid;dihydrochloride
CID 174417262
2,5-bis[amino(carbamoyl)amino]-2-(difluoromethyl)pentanoic acid
CID 174452815
1-[6-[carbamoyl(octadecyl)amino]hexyl]-1-octadecylurea
CID 87213493
1-amino-1-(hydrazinylmethyl)urea
CID 139339584
1-amino-1-[12-[amino(carbamoyl)amino]dodecyl]urea;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 174441518
1-butyl-1-dodecylurea
CID 168918855

Frequently Asked Questions

What is the IUPAC name of 1-amino-1-[28-[amino(carbamoyl)amino]octacosyl]urea?
The IUPAC name of 1-amino-1-[28-[amino(carbamoyl)amino]octacosyl]urea (CID 174875426) is 1-amino-1-[28-[amino(carbamoyl)amino]octacosyl]urea.
What is the SMILES notation for 1-amino-1-[28-[amino(carbamoyl)amino]octacosyl]urea?
The canonical SMILES for 1-amino-1-[28-[amino(carbamoyl)amino]octacosyl]urea is NC(=O)N(N)CCCCCCCCCCCCCCCCCCCCCCCCCCCCN(N)C(N)=O.
What is the InChIKey of 1-amino-1-[28-[amino(carbamoyl)amino]octacosyl]urea?
The InChIKey is GPOKTXUFSJKJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H64N6O2/c31-29(37)35(33)27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-36(34)30(32)38/h1-28,33-34H2,(H2,31,37)(H2,32,38).
What are the key properties of 1-amino-1-[28-[amino(carbamoyl)amino]octacosyl]urea?
1-amino-1-[28-[amino(carbamoyl)amino]octacosyl]urea has a molecular weight of 540.88 g/mol, XLogP of 7.64, 29 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-[28-[amino(carbamoyl)amino]octacosyl]urea is sourced from PubChem (CID 174875426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).