1-[7-[[amino-(methylcarbamoylamino)methylidene]amino]heptyl]-3-[8-[[amino-(methylcarbamoylamino)methylidene]amino]octyl]-1,3-bis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea

C48H96N16O3 — CID 155511979

IUPAC1-[7-[[amino-(methylcarbamoylamino)methylidene]amino]heptyl]-3-[8-[[amino-(methylcarbamoylamino)methylidene]amino]octyl]-1,3-bis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea
SMILESCNC(=O)N/C(N)=N/CCCCCCCCN(CCCCCCCCN/C(N)=N/CC1CC1)C(=O)N(CCCCCCCCN/C(N)=N/CC1CC1)CCCCCCC/N=C(\N)NC(=O)NC
InChIInChI=1S/C48H96N16O3/c1-53-46(65)61-44(51)57-32-20-12-5-8-16-24-35-63(34-22-14-6-3-10-18-30-55-42(49)59-38-40-26-27-40)48(67)64(37-25-17-9-13-21-33-58-45(52)62-47(66)54-2)36-23-15-7-4-11-19-31-56-43(50)60-39-41-28-29-41/h40-41H,3-39H2,1-2H3,(H3,49,55,59)(H3,50,56,60)(H4,51,53,57,61,65)(H4,52,54,58,62,66)
InChIKeyXTTJRTGXJASADM-UHFFFAOYSA-N
MW945.40 g/mol
LogP5.80
Rot. Bonds39

About 1-[7-[[amino-(methylcarbamoylamino)methylidene]amino]heptyl]-3-[8-[[amino-(methylcarbamoylamino)methylidene]amino]octyl]-1,3-bis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea

1-[7-[[amino-(methylcarbamoylamino)methylidene]amino]heptyl]-3-[8-[[amino-(methylcarbamoylamino)methylidene]amino]octyl]-1,3-bis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea (PubChem CID 155511979) has the molecular formula C48H96N16O3 and a molecular weight of 945.40 g/mol. Its IUPAC name is 1-[7-[[amino-(methylcarbamoylamino)methylidene]amino]heptyl]-3-[8-[[amino-(methylcarbamoylamino)methylidene]amino]octyl]-1,3-bis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea.

Molecular Properties

Compound Name1-[7-[[amino-(methylcarbamoylamino)methylidene]amino]heptyl]-3-[8-[[amino-(methylcarbamoylamino)methylidene]amino]octyl]-1,3-bis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea
PubChem CID155511979
Molecular FormulaC48H96N16O3
Molecular Weight945.40 g/mol
Exact Mass944.79
IUPAC Name1-[7-[[amino-(methylcarbamoylamino)methylidene]amino]heptyl]-3-[8-[[amino-(methylcarbamoylamino)methylidene]amino]octyl]-1,3-bis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea
SMILESCNC(=O)N/C(N)=N/CCCCCCCCN(CCCCCCCCN/C(N)=N/CC1CC1)C(=O)N(CCCCCCCCN/C(N)=N/CC1CC1)CCCCCCC/N=C(\N)NC(=O)NC
InChIInChI=1S/C48H96N16O3/c1-53-46(65)61-44(51)57-32-20-12-5-8-16-24-35-63(34-22-14-6-3-10-18-30-55-42(49)59-38-40-26-27-40)48(67)64(37-25-17-9-13-21-33-58-45(52)62-47(66)54-2)36-23-15-7-4-11-19-31-56-43(50)60-39-41-28-29-41/h40-41H,3-39H2,1-2H3,(H3,49,55,59)(H3,50,56,60)(H4,51,53,57,61,65)(H4,52,54,58,62,66)
InChIKeyXTTJRTGXJASADM-UHFFFAOYSA-N
XLogP5.80
TPSA283.39 Ų
H-Bond Donors10
H-Bond Acceptors7
Rotatable Bonds39
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.40
LogP ≤ 55.80
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[7-[[amino-(methylcarbamoylamino)methylidene]amino]heptyl]-3-[8-[[amino-(methylcarbamoylamino)methylidene]amino]octyl]-1,3-bis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[7-[[amino-(methylcarbamoylamino)methylidene]amino]heptyl]-3-[8-[[amino-(methylcarbamoylamino)methylidene]amino]octyl]-1,3-bis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea?
The IUPAC name of 1-[7-[[amino-(methylcarbamoylamino)methylidene]amino]heptyl]-3-[8-[[amino-(methylcarbamoylamino)methylidene]amino]octyl]-1,3-bis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea (CID 155511979) is 1-[7-[[amino-(methylcarbamoylamino)methylidene]amino]heptyl]-3-[8-[[amino-(methylcarbamoylamino)methylidene]amino]octyl]-1,3-bis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea.
What is the SMILES notation for 1-[7-[[amino-(methylcarbamoylamino)methylidene]amino]heptyl]-3-[8-[[amino-(methylcarbamoylamino)methylidene]amino]octyl]-1,3-bis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea?
The canonical SMILES for 1-[7-[[amino-(methylcarbamoylamino)methylidene]amino]heptyl]-3-[8-[[amino-(methylcarbamoylamino)methylidene]amino]octyl]-1,3-bis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea is CNC(=O)N/C(N)=N/CCCCCCCCN(CCCCCCCCN/C(N)=N/CC1CC1)C(=O)N(CCCCCCCCN/C(N)=N/CC1CC1)CCCCCCC/N=C(\N)NC(=O)NC.
What is the InChIKey of 1-[7-[[amino-(methylcarbamoylamino)methylidene]amino]heptyl]-3-[8-[[amino-(methylcarbamoylamino)methylidene]amino]octyl]-1,3-bis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea?
The InChIKey is XTTJRTGXJASADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H96N16O3/c1-53-46(65)61-44(51)57-32-20-12-5-8-16-24-35-63(34-22-14-6-3-10-18-30-55-42(49)59-38-40-26-27-40)48(67)64(37-25-17-9-13-21-33-58-45(52)62-47(66)54-2)36-23-15-7-4-11-19-31-56-43(50)60-39-41-28-29-41/h40-41H,3-39H2,1-2H3,(H3,49,55,59)(H3,50,56,60)(H4,51,53,57,61,65)(H4,52,54,58,62,66).
What are the key properties of 1-[7-[[amino-(methylcarbamoylamino)methylidene]amino]heptyl]-3-[8-[[amino-(methylcarbamoylamino)methylidene]amino]octyl]-1,3-bis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea?
1-[7-[[amino-(methylcarbamoylamino)methylidene]amino]heptyl]-3-[8-[[amino-(methylcarbamoylamino)methylidene]amino]octyl]-1,3-bis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea has a molecular weight of 945.40 g/mol, XLogP of 5.80, 39 rotatable bonds, 10 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[[amino-(methylcarbamoylamino)methylidene]amino]heptyl]-3-[8-[[amino-(methylcarbamoylamino)methylidene]amino]octyl]-1,3-bis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea is sourced from PubChem (CID 155511979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).