[amino-[3-[(N'-carbamoylcarbamimidoyl)-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]amino]propyl-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]amino]methylidene]urea

C21H36N12O2S2 — CID 57056702

IUPAC[amino-[3-[(N'-carbamoylcarbamimidoyl)-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]amino]propyl-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]amino]methylidene]urea
SMILESCc1[nH]cnc1CSCCN(CCCN(CCSCc1nc[nH]c1C)C(N)=NC(N)=O)C(N)=NC(N)=O
InChIInChI=1S/C21H36N12O2S2/c1-14-16(28-12-26-14)10-36-8-6-32(18(22)30-20(24)34)4-3-5-33(19(23)31-21(25)35)7-9-37-11-17-15(2)27-13-29-17/h12-13H,3-11H2,1-2H3,(H,26,28)(H,27,29)(H4,22,24,30,34)(H4,23,25,31,35)
InChIKeyVFJILKATNPROGQ-UHFFFAOYSA-N
MW552.74 g/mol
LogP0.70
Rot. Bonds14

About [amino-[3-[(N'-carbamoylcarbamimidoyl)-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]amino]propyl-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]amino]methylidene]urea

[amino-[3-[(N'-carbamoylcarbamimidoyl)-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]amino]propyl-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]amino]methylidene]urea (PubChem CID 57056702) has the molecular formula C21H36N12O2S2 and a molecular weight of 552.74 g/mol. Its IUPAC name is [amino-[3-[(N'-carbamoylcarbamimidoyl)-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]amino]propyl-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]amino]methylidene]urea.

Molecular Properties

Compound Name[amino-[3-[(N'-carbamoylcarbamimidoyl)-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]amino]propyl-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]amino]methylidene]urea
PubChem CID57056702
Molecular FormulaC21H36N12O2S2
Molecular Weight552.74 g/mol
Exact Mass552.25
IUPAC Name[amino-[3-[(N'-carbamoylcarbamimidoyl)-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]amino]propyl-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]amino]methylidene]urea
SMILESCc1[nH]cnc1CSCCN(CCCN(CCSCc1nc[nH]c1C)C(N)=NC(N)=O)C(N)=NC(N)=O
InChIInChI=1S/C21H36N12O2S2/c1-14-16(28-12-26-14)10-36-8-6-32(18(22)30-20(24)34)4-3-5-33(19(23)31-21(25)35)7-9-37-11-17-15(2)27-13-29-17/h12-13H,3-11H2,1-2H3,(H,26,28)(H,27,29)(H4,22,24,30,34)(H4,23,25,31,35)
InChIKeyVFJILKATNPROGQ-UHFFFAOYSA-N
XLogP0.70
TPSA226.78 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.74
LogP ≤ 50.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [amino-[3-[(N'-carbamoylcarbamimidoyl)-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]amino]propyl-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]amino]methylidene]urea?
The IUPAC name of [amino-[3-[(N'-carbamoylcarbamimidoyl)-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]amino]propyl-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]amino]methylidene]urea (CID 57056702) is [amino-[3-[(N'-carbamoylcarbamimidoyl)-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]amino]propyl-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]amino]methylidene]urea.
What is the SMILES notation for [amino-[3-[(N'-carbamoylcarbamimidoyl)-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]amino]propyl-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]amino]methylidene]urea?
The canonical SMILES for [amino-[3-[(N'-carbamoylcarbamimidoyl)-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]amino]propyl-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]amino]methylidene]urea is Cc1[nH]cnc1CSCCN(CCCN(CCSCc1nc[nH]c1C)C(N)=NC(N)=O)C(N)=NC(N)=O.
What is the InChIKey of [amino-[3-[(N'-carbamoylcarbamimidoyl)-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]amino]propyl-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]amino]methylidene]urea?
The InChIKey is VFJILKATNPROGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N12O2S2/c1-14-16(28-12-26-14)10-36-8-6-32(18(22)30-20(24)34)4-3-5-33(19(23)31-21(25)35)7-9-37-11-17-15(2)27-13-29-17/h12-13H,3-11H2,1-2H3,(H,26,28)(H,27,29)(H4,22,24,30,34)(H4,23,25,31,35).
What are the key properties of [amino-[3-[(N'-carbamoylcarbamimidoyl)-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]amino]propyl-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]amino]methylidene]urea?
[amino-[3-[(N'-carbamoylcarbamimidoyl)-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]amino]propyl-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]amino]methylidene]urea has a molecular weight of 552.74 g/mol, XLogP of 0.70, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[3-[(N'-carbamoylcarbamimidoyl)-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]amino]propyl-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]amino]methylidene]urea is sourced from PubChem (CID 57056702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).