1-[(1S)-1-phenylethyl]-3-[8-[[(1S)-1-phenylethyl]carbamoylamino]octyl]urea

C26H38N4O2 — CID 102519107

IUPAC1-[(1S)-1-phenylethyl]-3-[8-[[(1S)-1-phenylethyl]carbamoylamino]octyl]urea
SMILESC[C@H](NC(=O)NCCCCCCCCNC(=O)N[C@@H](C)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H38N4O2/c1-21(23-15-9-7-10-16-23)29-25(31)27-19-13-5-3-4-6-14-20-28-26(32)30-22(2)24-17-11-8-12-18-24/h7-12,15-18,21-22H,3-6,13-14,19-20H2,1-2H3,(H2,27,29,31)(H2,28,30,32)/t21-,22-/m0/s1
InChIKeyFABMGAKVBHVFBD-VXKWHMMOSA-N
MW438.62 g/mol
LogP5.45
Rot. Bonds13

About 1-[(1S)-1-phenylethyl]-3-[8-[[(1S)-1-phenylethyl]carbamoylamino]octyl]urea

1-[(1S)-1-phenylethyl]-3-[8-[[(1S)-1-phenylethyl]carbamoylamino]octyl]urea (PubChem CID 102519107) has the molecular formula C26H38N4O2 and a molecular weight of 438.62 g/mol. Its IUPAC name is 1-[(1S)-1-phenylethyl]-3-[8-[[(1S)-1-phenylethyl]carbamoylamino]octyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-phenylethyl]-3-[8-[[(1S)-1-phenylethyl]carbamoylamino]octyl]urea
PubChem CID102519107
Molecular FormulaC26H38N4O2
Molecular Weight438.62 g/mol
Exact Mass438.30
IUPAC Name1-[(1S)-1-phenylethyl]-3-[8-[[(1S)-1-phenylethyl]carbamoylamino]octyl]urea
SMILESC[C@H](NC(=O)NCCCCCCCCNC(=O)N[C@@H](C)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H38N4O2/c1-21(23-15-9-7-10-16-23)29-25(31)27-19-13-5-3-4-6-14-20-28-26(32)30-22(2)24-17-11-8-12-18-24/h7-12,15-18,21-22H,3-6,13-14,19-20H2,1-2H3,(H2,27,29,31)(H2,28,30,32)/t21-,22-/m0/s1
InChIKeyFABMGAKVBHVFBD-VXKWHMMOSA-N
XLogP5.45
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.62
LogP ≤ 55.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(1S)-1-phenylethyl]-3-[8-[[(1S)-1-phenylethyl]carbamoylamino]octyl]urea with MolForge

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Related Compounds

1-[4-(4-methylpiperazin-1-yl)butyl]-3-[(1R)-1-phenylethyl]urea
CID 94813321
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CID 108889374
N-octyl-N'-[(1R)-1-phenylethyl]oxamide
CID 124544737
1-benzhydryl-3-octadecylurea
CID 142646590
1-(1-phenylethyl)-3-(2-pyridin-2-ylethyl)urea
CID 47134004
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-hexylurea
CID 38290514
1-hydroxy-3-[(1R)-1-phenylethyl]urea
CID 50905877
1-hexyl-3-[(1R)-2-hydroxy-1-phenylethyl]urea
CID 59924188
1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(1-phenylethyl)urea
CID 111119523
N,N'-bis[(1S)-1-phenylethyl]pentadecanediamide
CID 102132499
(2R)-2-(pentylcarbamoylamino)-2-phenylacetic acid
CID 61183256
1-(4-hydroxy-2-methylbutyl)-3-(1-phenylethyl)urea
CID 111503751

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-phenylethyl]-3-[8-[[(1S)-1-phenylethyl]carbamoylamino]octyl]urea?
The IUPAC name of 1-[(1S)-1-phenylethyl]-3-[8-[[(1S)-1-phenylethyl]carbamoylamino]octyl]urea (CID 102519107) is 1-[(1S)-1-phenylethyl]-3-[8-[[(1S)-1-phenylethyl]carbamoylamino]octyl]urea.
What is the SMILES notation for 1-[(1S)-1-phenylethyl]-3-[8-[[(1S)-1-phenylethyl]carbamoylamino]octyl]urea?
The canonical SMILES for 1-[(1S)-1-phenylethyl]-3-[8-[[(1S)-1-phenylethyl]carbamoylamino]octyl]urea is C[C@H](NC(=O)NCCCCCCCCNC(=O)N[C@@H](C)c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[(1S)-1-phenylethyl]-3-[8-[[(1S)-1-phenylethyl]carbamoylamino]octyl]urea?
The InChIKey is FABMGAKVBHVFBD-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H38N4O2/c1-21(23-15-9-7-10-16-23)29-25(31)27-19-13-5-3-4-6-14-20-28-26(32)30-22(2)24-17-11-8-12-18-24/h7-12,15-18,21-22H,3-6,13-14,19-20H2,1-2H3,(H2,27,29,31)(H2,28,30,32)/t21-,22-/m0/s1.
What are the key properties of 1-[(1S)-1-phenylethyl]-3-[8-[[(1S)-1-phenylethyl]carbamoylamino]octyl]urea?
1-[(1S)-1-phenylethyl]-3-[8-[[(1S)-1-phenylethyl]carbamoylamino]octyl]urea has a molecular weight of 438.62 g/mol, XLogP of 5.45, 13 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-phenylethyl]-3-[8-[[(1S)-1-phenylethyl]carbamoylamino]octyl]urea is sourced from PubChem (CID 102519107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).