2-[[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]acetyl]amino]-5-(diaminomethylideneamino)-N,N-dioctadecylpentanamide

C54H113N9O2 — CID 10795864

IUPAC2-[[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]acetyl]amino]-5-(diaminomethylideneamino)-N,N-dioctadecylpentanamide
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)C(CCCN=C(N)N)NC(=O)CNCCCNCCCCNCCCN
InChIInChI=1S/C54H113N9O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-48-63(49-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)53(65)51(40-37-47-61-54(56)57)62-52(64)50-60-46-39-45-59-43-34-33-42-58-44-38-41-55/h51,58-60H,3-50,55H2,1-2H3,(H,62,64)(H4,56,57,61)
InChIKeyJPKMHQFYTUNEKV-UHFFFAOYSA-N
MW920.56 g/mol
LogP11.16
Rot. Bonds54

About 2-[[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]acetyl]amino]-5-(diaminomethylideneamino)-N,N-dioctadecylpentanamide

2-[[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]acetyl]amino]-5-(diaminomethylideneamino)-N,N-dioctadecylpentanamide (PubChem CID 10795864) has the molecular formula C54H113N9O2 and a molecular weight of 920.56 g/mol. Its IUPAC name is 2-[[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]acetyl]amino]-5-(diaminomethylideneamino)-N,N-dioctadecylpentanamide.

Molecular Properties

Compound Name2-[[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]acetyl]amino]-5-(diaminomethylideneamino)-N,N-dioctadecylpentanamide
PubChem CID10795864
Molecular FormulaC54H113N9O2
Molecular Weight920.56 g/mol
Exact Mass919.90
IUPAC Name2-[[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]acetyl]amino]-5-(diaminomethylideneamino)-N,N-dioctadecylpentanamide
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)C(CCCN=C(N)N)NC(=O)CNCCCNCCCCNCCCN
InChIInChI=1S/C54H113N9O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-48-63(49-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)53(65)51(40-37-47-61-54(56)57)62-52(64)50-60-46-39-45-59-43-34-33-42-58-44-38-41-55/h51,58-60H,3-50,55H2,1-2H3,(H,62,64)(H4,56,57,61)
InChIKeyJPKMHQFYTUNEKV-UHFFFAOYSA-N
XLogP11.16
TPSA175.92 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds54
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500920.56
LogP ≤ 511.16
H-Bond Donors ≤ 57
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]acetyl]amino]-5-(diaminomethylideneamino)-N,N-dioctadecylpentanamide?
The IUPAC name of 2-[[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]acetyl]amino]-5-(diaminomethylideneamino)-N,N-dioctadecylpentanamide (CID 10795864) is 2-[[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]acetyl]amino]-5-(diaminomethylideneamino)-N,N-dioctadecylpentanamide.
What is the SMILES notation for 2-[[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]acetyl]amino]-5-(diaminomethylideneamino)-N,N-dioctadecylpentanamide?
The canonical SMILES for 2-[[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]acetyl]amino]-5-(diaminomethylideneamino)-N,N-dioctadecylpentanamide is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)C(CCCN=C(N)N)NC(=O)CNCCCNCCCCNCCCN.
What is the InChIKey of 2-[[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]acetyl]amino]-5-(diaminomethylideneamino)-N,N-dioctadecylpentanamide?
The InChIKey is JPKMHQFYTUNEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H113N9O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-48-63(49-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)53(65)51(40-37-47-61-54(56)57)62-52(64)50-60-46-39-45-59-43-34-33-42-58-44-38-41-55/h51,58-60H,3-50,55H2,1-2H3,(H,62,64)(H4,56,57,61).
What are the key properties of 2-[[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]acetyl]amino]-5-(diaminomethylideneamino)-N,N-dioctadecylpentanamide?
2-[[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]acetyl]amino]-5-(diaminomethylideneamino)-N,N-dioctadecylpentanamide has a molecular weight of 920.56 g/mol, XLogP of 11.16, 54 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]acetyl]amino]-5-(diaminomethylideneamino)-N,N-dioctadecylpentanamide is sourced from PubChem (CID 10795864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).