3-(1-adamantyl)-1-[3-[4-[3-[1-adamantylcarbamoyl(carbamimidoyl)amino]propyl]piperazin-1-yl]propyl]-1-carbamimidoylurea

C34H58N10O2 — CID 54145853

IUPAC3-(1-adamantyl)-1-[3-[4-[3-[1-adamantylcarbamoyl(carbamimidoyl)amino]propyl]piperazin-1-yl]propyl]-1-carbamimidoylurea
SMILES[H]/N=C(\N)N(CCCN1CCN(CCCN(C(=O)NC23CC4CC(CC(C4)C2)C3)/C(N)=N/[H])CC1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C34H58N10O2/c35-29(36)43(31(45)39-33-17-23-11-24(18-33)13-25(12-23)19-33)5-1-3-41-7-9-42(10-8-41)4-2-6-44(30(37)38)32(46)40-34-20-26-14-27(21-34)16-28(15-26)22-34/h23-28H,1-22H2,(H3,35,36)(H3,37,38)(H,39,45)(H,40,46)
InChIKeyOEIFEZIBBHQVJC-UHFFFAOYSA-N
MW638.91 g/mol
LogP3.13
Rot. Bonds10

About 3-(1-adamantyl)-1-[3-[4-[3-[1-adamantylcarbamoyl(carbamimidoyl)amino]propyl]piperazin-1-yl]propyl]-1-carbamimidoylurea

3-(1-adamantyl)-1-[3-[4-[3-[1-adamantylcarbamoyl(carbamimidoyl)amino]propyl]piperazin-1-yl]propyl]-1-carbamimidoylurea (PubChem CID 54145853) has the molecular formula C34H58N10O2 and a molecular weight of 638.91 g/mol. Its IUPAC name is 3-(1-adamantyl)-1-[3-[4-[3-[1-adamantylcarbamoyl(carbamimidoyl)amino]propyl]piperazin-1-yl]propyl]-1-carbamimidoylurea.

Molecular Properties

Compound Name3-(1-adamantyl)-1-[3-[4-[3-[1-adamantylcarbamoyl(carbamimidoyl)amino]propyl]piperazin-1-yl]propyl]-1-carbamimidoylurea
PubChem CID54145853
Molecular FormulaC34H58N10O2
Molecular Weight638.91 g/mol
Exact Mass638.47
IUPAC Name3-(1-adamantyl)-1-[3-[4-[3-[1-adamantylcarbamoyl(carbamimidoyl)amino]propyl]piperazin-1-yl]propyl]-1-carbamimidoylurea
SMILES[H]/N=C(\N)N(CCCN1CCN(CCCN(C(=O)NC23CC4CC(CC(C4)C2)C3)/C(N)=N/[H])CC1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C34H58N10O2/c35-29(36)43(31(45)39-33-17-23-11-24(18-33)13-25(12-23)19-33)5-1-3-41-7-9-42(10-8-41)4-2-6-44(30(37)38)32(46)40-34-20-26-14-27(21-34)16-28(15-26)22-34/h23-28H,1-22H2,(H3,35,36)(H3,37,38)(H,39,45)(H,40,46)
InChIKeyOEIFEZIBBHQVJC-UHFFFAOYSA-N
XLogP3.13
TPSA170.90 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.91
LogP ≤ 53.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-1-[3-[4-[3-[1-adamantylcarbamoyl(carbamimidoyl)amino]propyl]piperazin-1-yl]propyl]-1-carbamimidoylurea?
The IUPAC name of 3-(1-adamantyl)-1-[3-[4-[3-[1-adamantylcarbamoyl(carbamimidoyl)amino]propyl]piperazin-1-yl]propyl]-1-carbamimidoylurea (CID 54145853) is 3-(1-adamantyl)-1-[3-[4-[3-[1-adamantylcarbamoyl(carbamimidoyl)amino]propyl]piperazin-1-yl]propyl]-1-carbamimidoylurea.
What is the SMILES notation for 3-(1-adamantyl)-1-[3-[4-[3-[1-adamantylcarbamoyl(carbamimidoyl)amino]propyl]piperazin-1-yl]propyl]-1-carbamimidoylurea?
The canonical SMILES for 3-(1-adamantyl)-1-[3-[4-[3-[1-adamantylcarbamoyl(carbamimidoyl)amino]propyl]piperazin-1-yl]propyl]-1-carbamimidoylurea is [H]/N=C(\N)N(CCCN1CCN(CCCN(C(=O)NC23CC4CC(CC(C4)C2)C3)/C(N)=N/[H])CC1)C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantyl)-1-[3-[4-[3-[1-adamantylcarbamoyl(carbamimidoyl)amino]propyl]piperazin-1-yl]propyl]-1-carbamimidoylurea?
The InChIKey is OEIFEZIBBHQVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H58N10O2/c35-29(36)43(31(45)39-33-17-23-11-24(18-33)13-25(12-23)19-33)5-1-3-41-7-9-42(10-8-41)4-2-6-44(30(37)38)32(46)40-34-20-26-14-27(21-34)16-28(15-26)22-34/h23-28H,1-22H2,(H3,35,36)(H3,37,38)(H,39,45)(H,40,46).
What are the key properties of 3-(1-adamantyl)-1-[3-[4-[3-[1-adamantylcarbamoyl(carbamimidoyl)amino]propyl]piperazin-1-yl]propyl]-1-carbamimidoylurea?
3-(1-adamantyl)-1-[3-[4-[3-[1-adamantylcarbamoyl(carbamimidoyl)amino]propyl]piperazin-1-yl]propyl]-1-carbamimidoylurea has a molecular weight of 638.91 g/mol, XLogP of 3.13, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-1-[3-[4-[3-[1-adamantylcarbamoyl(carbamimidoyl)amino]propyl]piperazin-1-yl]propyl]-1-carbamimidoylurea is sourced from PubChem (CID 54145853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).