N'-[4-[[(3S)-3-aminobutyl]amino]butyl]-N-[6-(diaminomethylideneamino)hexyl]propanediamide

C18H39N7O2 — CID 10810146

IUPACN'-[4-[[(3S)-3-aminobutyl]amino]butyl]-N-[6-(diaminomethylideneamino)hexyl]propanediamide
SMILESC[C@H](N)CCNCCCCNC(=O)CC(=O)NCCCCCCN=C(N)N
InChIInChI=1S/C18H39N7O2/c1-15(19)8-13-22-9-6-7-11-24-17(27)14-16(26)23-10-4-2-3-5-12-25-18(20)21/h15,22H,2-14,19H2,1H3,(H,23,26)(H,24,27)(H4,20,21,25)/t15-/m0/s1
InChIKeyUZONLDZZXCINRA-HNNXBMFYSA-N
MW385.56 g/mol
LogP-0.45
Rot. Bonds17

About N'-[4-[[(3S)-3-aminobutyl]amino]butyl]-N-[6-(diaminomethylideneamino)hexyl]propanediamide

N'-[4-[[(3S)-3-aminobutyl]amino]butyl]-N-[6-(diaminomethylideneamino)hexyl]propanediamide (PubChem CID 10810146) has the molecular formula C18H39N7O2 and a molecular weight of 385.56 g/mol. Its IUPAC name is N'-[4-[[(3S)-3-aminobutyl]amino]butyl]-N-[6-(diaminomethylideneamino)hexyl]propanediamide.

Molecular Properties

Compound NameN'-[4-[[(3S)-3-aminobutyl]amino]butyl]-N-[6-(diaminomethylideneamino)hexyl]propanediamide
PubChem CID10810146
Molecular FormulaC18H39N7O2
Molecular Weight385.56 g/mol
Exact Mass385.32
IUPAC NameN'-[4-[[(3S)-3-aminobutyl]amino]butyl]-N-[6-(diaminomethylideneamino)hexyl]propanediamide
SMILESC[C@H](N)CCNCCCCNC(=O)CC(=O)NCCCCCCN=C(N)N
InChIInChI=1S/C18H39N7O2/c1-15(19)8-13-22-9-6-7-11-24-17(27)14-16(26)23-10-4-2-3-5-12-25-18(20)21/h15,22H,2-14,19H2,1H3,(H,23,26)(H,24,27)(H4,20,21,25)/t15-/m0/s1
InChIKeyUZONLDZZXCINRA-HNNXBMFYSA-N
XLogP-0.45
TPSA160.65 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.56
LogP ≤ 5-0.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 N'-[4-[[(3S)-3-aminobutyl]amino]butyl]-N-[6-(diaminomethylideneamino)hexyl]propanediamide?
The IUPAC name of N'-[4-[[(3S)-3-aminobutyl]amino]butyl]-N-[6-(diaminomethylideneamino)hexyl]propanediamide (CID 10810146) is N'-[4-[[(3S)-3-aminobutyl]amino]butyl]-N-[6-(diaminomethylideneamino)hexyl]propanediamide.
What is the SMILES notation for N'-[4-[[(3S)-3-aminobutyl]amino]butyl]-N-[6-(diaminomethylideneamino)hexyl]propanediamide?
The canonical SMILES for N'-[4-[[(3S)-3-aminobutyl]amino]butyl]-N-[6-(diaminomethylideneamino)hexyl]propanediamide is C[C@H](N)CCNCCCCNC(=O)CC(=O)NCCCCCCN=C(N)N.
What is the InChIKey of N'-[4-[[(3S)-3-aminobutyl]amino]butyl]-N-[6-(diaminomethylideneamino)hexyl]propanediamide?
The InChIKey is UZONLDZZXCINRA-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H39N7O2/c1-15(19)8-13-22-9-6-7-11-24-17(27)14-16(26)23-10-4-2-3-5-12-25-18(20)21/h15,22H,2-14,19H2,1H3,(H,23,26)(H,24,27)(H4,20,21,25)/t15-/m0/s1.
What are the key properties of N'-[4-[[(3S)-3-aminobutyl]amino]butyl]-N-[6-(diaminomethylideneamino)hexyl]propanediamide?
N'-[4-[[(3S)-3-aminobutyl]amino]butyl]-N-[6-(diaminomethylideneamino)hexyl]propanediamide has a molecular weight of 385.56 g/mol, XLogP of -0.45, 17 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[[(3S)-3-aminobutyl]amino]butyl]-N-[6-(diaminomethylideneamino)hexyl]propanediamide is sourced from PubChem (CID 10810146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).