N-[(5S)-5-amino-6-[[4-(3-aminopropylamino)butylamino]methylamino]-6-oxohexyl]octanamide

C22H48N6O2 — CID 89226566

IUPACN-[(5S)-5-amino-6-[[4-(3-aminopropylamino)butylamino]methylamino]-6-oxohexyl]octanamide
SMILESCCCCCCCC(=O)NCCCC[C@H](N)C(=O)NCNCCCCNCCCN
InChIInChI=1S/C22H48N6O2/c1-2-3-4-5-6-13-21(29)27-18-8-7-12-20(24)22(30)28-19-26-16-10-9-15-25-17-11-14-23/h20,25-26H,2-19,23-24H2,1H3,(H,27,29)(H,28,30)/t20-/m0/s1
InChIKeySHOZKVWKBMEKKB-FQEVSTJZSA-N
MW428.67 g/mol
LogP1.34
Rot. Bonds22

About N-[(5S)-5-amino-6-[[4-(3-aminopropylamino)butylamino]methylamino]-6-oxohexyl]octanamide

N-[(5S)-5-amino-6-[[4-(3-aminopropylamino)butylamino]methylamino]-6-oxohexyl]octanamide (PubChem CID 89226566) has the molecular formula C22H48N6O2 and a molecular weight of 428.67 g/mol. Its IUPAC name is N-[(5S)-5-amino-6-[[4-(3-aminopropylamino)butylamino]methylamino]-6-oxohexyl]octanamide.

Molecular Properties

Compound NameN-[(5S)-5-amino-6-[[4-(3-aminopropylamino)butylamino]methylamino]-6-oxohexyl]octanamide
PubChem CID89226566
Molecular FormulaC22H48N6O2
Molecular Weight428.67 g/mol
Exact Mass428.38
IUPAC NameN-[(5S)-5-amino-6-[[4-(3-aminopropylamino)butylamino]methylamino]-6-oxohexyl]octanamide
SMILESCCCCCCCC(=O)NCCCC[C@H](N)C(=O)NCNCCCCNCCCN
InChIInChI=1S/C22H48N6O2/c1-2-3-4-5-6-13-21(29)27-18-8-7-12-20(24)22(30)28-19-26-16-10-9-15-25-17-11-14-23/h20,25-26H,2-19,23-24H2,1H3,(H,27,29)(H,28,30)/t20-/m0/s1
InChIKeySHOZKVWKBMEKKB-FQEVSTJZSA-N
XLogP1.34
TPSA134.30 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.67
LogP ≤ 51.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5S)-5-amino-6-[[4-(3-aminopropylamino)butylamino]methylamino]-6-oxohexyl]octanamide?
The IUPAC name of N-[(5S)-5-amino-6-[[4-(3-aminopropylamino)butylamino]methylamino]-6-oxohexyl]octanamide (CID 89226566) is N-[(5S)-5-amino-6-[[4-(3-aminopropylamino)butylamino]methylamino]-6-oxohexyl]octanamide.
What is the SMILES notation for N-[(5S)-5-amino-6-[[4-(3-aminopropylamino)butylamino]methylamino]-6-oxohexyl]octanamide?
The canonical SMILES for N-[(5S)-5-amino-6-[[4-(3-aminopropylamino)butylamino]methylamino]-6-oxohexyl]octanamide is CCCCCCCC(=O)NCCCC[C@H](N)C(=O)NCNCCCCNCCCN.
What is the InChIKey of N-[(5S)-5-amino-6-[[4-(3-aminopropylamino)butylamino]methylamino]-6-oxohexyl]octanamide?
The InChIKey is SHOZKVWKBMEKKB-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H48N6O2/c1-2-3-4-5-6-13-21(29)27-18-8-7-12-20(24)22(30)28-19-26-16-10-9-15-25-17-11-14-23/h20,25-26H,2-19,23-24H2,1H3,(H,27,29)(H,28,30)/t20-/m0/s1.
What are the key properties of N-[(5S)-5-amino-6-[[4-(3-aminopropylamino)butylamino]methylamino]-6-oxohexyl]octanamide?
N-[(5S)-5-amino-6-[[4-(3-aminopropylamino)butylamino]methylamino]-6-oxohexyl]octanamide has a molecular weight of 428.67 g/mol, XLogP of 1.34, 22 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-5-amino-6-[[4-(3-aminopropylamino)butylamino]methylamino]-6-oxohexyl]octanamide is sourced from PubChem (CID 89226566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).