(2S)-2,6-diamino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-methylhexanamide

C17H40N6O — CID 89364495

IUPAC(2S)-2,6-diamino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-methylhexanamide
SMILESC[C@](N)(CCCCN)C(=O)NCCCNCCCCNCCCN
InChIInChI=1S/C17H40N6O/c1-17(20,8-2-3-9-18)16(24)23-15-7-14-22-12-5-4-11-21-13-6-10-19/h21-22H,2-15,18-20H2,1H3,(H,23,24)/t17-/m0/s1
InChIKeyBMHGEDYLQNNFDF-KRWDZBQOSA-N
MW344.55 g/mol
LogP-0.35
Rot. Bonds17

About (2S)-2,6-diamino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-methylhexanamide

(2S)-2,6-diamino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-methylhexanamide (PubChem CID 89364495) has the molecular formula C17H40N6O and a molecular weight of 344.55 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-methylhexanamide.

Molecular Properties

Compound Name(2S)-2,6-diamino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-methylhexanamide
PubChem CID89364495
Molecular FormulaC17H40N6O
Molecular Weight344.55 g/mol
Exact Mass344.33
IUPAC Name(2S)-2,6-diamino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-methylhexanamide
SMILESC[C@](N)(CCCCN)C(=O)NCCCNCCCCNCCCN
InChIInChI=1S/C17H40N6O/c1-17(20,8-2-3-9-18)16(24)23-15-7-14-22-12-5-4-11-21-13-6-10-19/h21-22H,2-15,18-20H2,1H3,(H,23,24)/t17-/m0/s1
InChIKeyBMHGEDYLQNNFDF-KRWDZBQOSA-N
XLogP-0.35
TPSA131.22 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.55
LogP ≤ 5-0.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2,6-diamino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-methylhexanamide with MolForge

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Related Compounds

Ori-1202
CID 9905576
N-[3-[4-(3-aminopropylamino)butylamino]propyl]hexanamide
CID 44346880
(2R)-2,6-diamino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]hexanamide
CID 44572159
Chrysosporide
CID 16091636
(2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-4-methylpentanamide
CID 9883382
(2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-methylpentanamide
CID 9926925
N-Acetylglycyl-L-lysyl-L-leucinamide
CID 71369766
(2S)-2,6-diamino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]hexanamide;hydrochloride
CID 76321960
Ac-Asn-Lys-Leu-NH2
CID 156017479
2-ethyl-N-[2-(2-ethylhexanoylamino)propyl]hexanamide
CID 2931883
heptanoyl-D-Dap(1)-D-Ala-D-Leu-D-Ala-D-Leu-(1)
CID 145957361
N-[(5S)-5-amino-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-oxohexyl]octanamide
CID 10298030

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-methylhexanamide?
The IUPAC name of (2S)-2,6-diamino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-methylhexanamide (CID 89364495) is (2S)-2,6-diamino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-methylhexanamide.
What is the SMILES notation for (2S)-2,6-diamino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-methylhexanamide?
The canonical SMILES for (2S)-2,6-diamino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-methylhexanamide is C[C@](N)(CCCCN)C(=O)NCCCNCCCCNCCCN.
What is the InChIKey of (2S)-2,6-diamino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-methylhexanamide?
The InChIKey is BMHGEDYLQNNFDF-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H40N6O/c1-17(20,8-2-3-9-18)16(24)23-15-7-14-22-12-5-4-11-21-13-6-10-19/h21-22H,2-15,18-20H2,1H3,(H,23,24)/t17-/m0/s1.
What are the key properties of (2S)-2,6-diamino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-methylhexanamide?
(2S)-2,6-diamino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-methylhexanamide has a molecular weight of 344.55 g/mol, XLogP of -0.35, 17 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-methylhexanamide is sourced from PubChem (CID 89364495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).