2-[(4S)-4-benzyl-3-hexyl-2-iminoimidazolidin-1-yl]-N-[8-[[2-[(4S)-4-benzyl-3-hexyl-2-iminoimidazolidin-1-yl]acetyl]amino]octyl]acetamide

C44H70N8O2 — CID 137451971

IUPAC2-[(4S)-4-benzyl-3-hexyl-2-iminoimidazolidin-1-yl]-N-[8-[[2-[(4S)-4-benzyl-3-hexyl-2-iminoimidazolidin-1-yl]acetyl]amino]octyl]acetamide
SMILES[H]/N=C1\N(CC(=O)NCCCCCCCCNC(=O)CN2C[C@H](Cc3ccccc3)N(CCCCCC)/C2=N/[H])C[C@H](Cc2ccccc2)N1CCCCCC
InChIInChI=1S/C44H70N8O2/c1-3-5-7-21-29-51-39(31-37-23-15-13-16-24-37)33-49(43(51)45)35-41(53)47-27-19-11-9-10-12-20-28-48-42(54)36-50-34-40(32-38-25-17-14-18-26-38)52(44(50)46)30-22-8-6-4-2/h13-18,23-26,39-40,45-46H,3-12,19-22,27-36H2,1-2H3,(H,47,53)(H,48,54)/b45-43+,46-44+/t39-,40-/m0/s1
InChIKeyZLHNYXSTCFSWGU-CKPWKEBESA-N
MW743.10 g/mol
LogP7.05
Rot. Bonds27

About 2-[(4S)-4-benzyl-3-hexyl-2-iminoimidazolidin-1-yl]-N-[8-[[2-[(4S)-4-benzyl-3-hexyl-2-iminoimidazolidin-1-yl]acetyl]amino]octyl]acetamide

2-[(4S)-4-benzyl-3-hexyl-2-iminoimidazolidin-1-yl]-N-[8-[[2-[(4S)-4-benzyl-3-hexyl-2-iminoimidazolidin-1-yl]acetyl]amino]octyl]acetamide (PubChem CID 137451971) has the molecular formula C44H70N8O2 and a molecular weight of 743.10 g/mol. Its IUPAC name is 2-[(4S)-4-benzyl-3-hexyl-2-iminoimidazolidin-1-yl]-N-[8-[[2-[(4S)-4-benzyl-3-hexyl-2-iminoimidazolidin-1-yl]acetyl]amino]octyl]acetamide.

Molecular Properties

Compound Name2-[(4S)-4-benzyl-3-hexyl-2-iminoimidazolidin-1-yl]-N-[8-[[2-[(4S)-4-benzyl-3-hexyl-2-iminoimidazolidin-1-yl]acetyl]amino]octyl]acetamide
PubChem CID137451971
Molecular FormulaC44H70N8O2
Molecular Weight743.10 g/mol
Exact Mass742.56
IUPAC Name2-[(4S)-4-benzyl-3-hexyl-2-iminoimidazolidin-1-yl]-N-[8-[[2-[(4S)-4-benzyl-3-hexyl-2-iminoimidazolidin-1-yl]acetyl]amino]octyl]acetamide
SMILES[H]/N=C1\N(CC(=O)NCCCCCCCCNC(=O)CN2C[C@H](Cc3ccccc3)N(CCCCCC)/C2=N/[H])C[C@H](Cc2ccccc2)N1CCCCCC
InChIInChI=1S/C44H70N8O2/c1-3-5-7-21-29-51-39(31-37-23-15-13-16-24-37)33-49(43(51)45)35-41(53)47-27-19-11-9-10-12-20-28-48-42(54)36-50-34-40(32-38-25-17-14-18-26-38)52(44(50)46)30-22-8-6-4-2/h13-18,23-26,39-40,45-46H,3-12,19-22,27-36H2,1-2H3,(H,47,53)(H,48,54)/b45-43+,46-44+/t39-,40-/m0/s1
InChIKeyZLHNYXSTCFSWGU-CKPWKEBESA-N
XLogP7.05
TPSA118.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.10
LogP ≤ 57.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-benzyl-3-hexyl-2-iminoimidazolidin-1-yl)-N-[4-[[2-[(4S)-4-benzyl-3-hexyl-2-iminoimidazolidin-1-yl]acetyl]amino]butyl]acetamide
CID 166920613
2-[(4S)-4-benzyl-2-imino-3-octylimidazolidin-1-yl]-N-[3-[[2-[(4S)-4-benzyl-2-imino-3-octylimidazolidin-1-yl]acetyl]amino]phenyl]acetamide
CID 142522276
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CID 86190057

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-benzyl-3-hexyl-2-iminoimidazolidin-1-yl]-N-[8-[[2-[(4S)-4-benzyl-3-hexyl-2-iminoimidazolidin-1-yl]acetyl]amino]octyl]acetamide?
The IUPAC name of 2-[(4S)-4-benzyl-3-hexyl-2-iminoimidazolidin-1-yl]-N-[8-[[2-[(4S)-4-benzyl-3-hexyl-2-iminoimidazolidin-1-yl]acetyl]amino]octyl]acetamide (CID 137451971) is 2-[(4S)-4-benzyl-3-hexyl-2-iminoimidazolidin-1-yl]-N-[8-[[2-[(4S)-4-benzyl-3-hexyl-2-iminoimidazolidin-1-yl]acetyl]amino]octyl]acetamide.
What is the SMILES notation for 2-[(4S)-4-benzyl-3-hexyl-2-iminoimidazolidin-1-yl]-N-[8-[[2-[(4S)-4-benzyl-3-hexyl-2-iminoimidazolidin-1-yl]acetyl]amino]octyl]acetamide?
The canonical SMILES for 2-[(4S)-4-benzyl-3-hexyl-2-iminoimidazolidin-1-yl]-N-[8-[[2-[(4S)-4-benzyl-3-hexyl-2-iminoimidazolidin-1-yl]acetyl]amino]octyl]acetamide is [H]/N=C1\N(CC(=O)NCCCCCCCCNC(=O)CN2C[C@H](Cc3ccccc3)N(CCCCCC)/C2=N/[H])C[C@H](Cc2ccccc2)N1CCCCCC.
What is the InChIKey of 2-[(4S)-4-benzyl-3-hexyl-2-iminoimidazolidin-1-yl]-N-[8-[[2-[(4S)-4-benzyl-3-hexyl-2-iminoimidazolidin-1-yl]acetyl]amino]octyl]acetamide?
The InChIKey is ZLHNYXSTCFSWGU-CKPWKEBESA-N. The full InChI is InChI=1S/C44H70N8O2/c1-3-5-7-21-29-51-39(31-37-23-15-13-16-24-37)33-49(43(51)45)35-41(53)47-27-19-11-9-10-12-20-28-48-42(54)36-50-34-40(32-38-25-17-14-18-26-38)52(44(50)46)30-22-8-6-4-2/h13-18,23-26,39-40,45-46H,3-12,19-22,27-36H2,1-2H3,(H,47,53)(H,48,54)/b45-43+,46-44+/t39-,40-/m0/s1.
What are the key properties of 2-[(4S)-4-benzyl-3-hexyl-2-iminoimidazolidin-1-yl]-N-[8-[[2-[(4S)-4-benzyl-3-hexyl-2-iminoimidazolidin-1-yl]acetyl]amino]octyl]acetamide?
2-[(4S)-4-benzyl-3-hexyl-2-iminoimidazolidin-1-yl]-N-[8-[[2-[(4S)-4-benzyl-3-hexyl-2-iminoimidazolidin-1-yl]acetyl]amino]octyl]acetamide has a molecular weight of 743.10 g/mol, XLogP of 7.05, 27 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-benzyl-3-hexyl-2-iminoimidazolidin-1-yl]-N-[8-[[2-[(4S)-4-benzyl-3-hexyl-2-iminoimidazolidin-1-yl]acetyl]amino]octyl]acetamide is sourced from PubChem (CID 137451971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).