6-(3-aminopropylamino)-N-[2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl]hexanamide

C18H39N7O2 — CID 10548148

IUPAC6-(3-aminopropylamino)-N-[2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl]hexanamide
SMILESNCCCNCCCCCC(=O)NCC(=O)NCCCCCCN=C(N)N
InChIInChI=1S/C18H39N7O2/c19-10-8-12-22-11-5-3-4-9-16(26)25-15-17(27)23-13-6-1-2-7-14-24-18(20)21/h22H,1-15,19H2,(H,23,27)(H,25,26)(H4,20,21,24)
InChIKeyLKYYQJCFCRJQQH-UHFFFAOYSA-N
MW385.56 g/mol
LogP-0.45
Rot. Bonds18

About 6-(3-aminopropylamino)-N-[2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl]hexanamide

6-(3-aminopropylamino)-N-[2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl]hexanamide (PubChem CID 10548148) has the molecular formula C18H39N7O2 and a molecular weight of 385.56 g/mol. Its IUPAC name is 6-(3-aminopropylamino)-N-[2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl]hexanamide.

Molecular Properties

Compound Name6-(3-aminopropylamino)-N-[2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl]hexanamide
PubChem CID10548148
Molecular FormulaC18H39N7O2
Molecular Weight385.56 g/mol
Exact Mass385.32
IUPAC Name6-(3-aminopropylamino)-N-[2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl]hexanamide
SMILESNCCCNCCCCCC(=O)NCC(=O)NCCCCCCN=C(N)N
InChIInChI=1S/C18H39N7O2/c19-10-8-12-22-11-5-3-4-9-16(26)25-15-17(27)23-13-6-1-2-7-14-24-18(20)21/h22H,1-15,19H2,(H,23,27)(H,25,26)(H4,20,21,24)
InChIKeyLKYYQJCFCRJQQH-UHFFFAOYSA-N
XLogP-0.45
TPSA160.65 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds18
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N~5~-(Diaminomethylidene)-D-ornithyl-N~5~-(diaminomethylidene)-D-ornithyl-N~5~-(diaminomethylidene)-D-ornithyl-N~5~-(diaminomethylidene)-D-ornithyl-N~5~-(diaminomethylidene)-D-ornithyl-N~5~-(diaminomethylidene)-D-ornithinamide
CID 57358476
Novexatin
CID 16679727
H-Arg-Arg-Arg-Arg-NH2
CID 137637952
Ac-Ala-Arg-Ala-NHiPr
CID 54765828
Ac-Ala-Arg-Ala-NHcHex
CID 54765991
(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-1-(pentan-3-ylamino)propan-2-yl]pentanamide
CID 54765992
4-Guanidino-N-(4-{(S)-5-[4-((S)-4-guanidino-butyrylamino)-butyl]-6-oxo-3-oxo-piperazin-2-yl}-butyl)-butyramide
CID 44390082
(2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]hexanamide
CID 53329456
N(1)Lys-Asn-Gly-Arg-Glu(1)-NH2
CID 118734415
Ac-Lys-Lys-Arg-NH2
CID 168294079
(2S)-2-amino-N-(2-amino-2-oxoethyl)-5-(diaminomethylideneamino)pentanamide
CID 7019987
2-[4-(3-aminopropylamino)butylcarbamoylamino]-N-[6-(diaminomethylideneamino)hexyl]acetamide
CID 10500381

Frequently Asked Questions

What is the IUPAC name of 6-(3-aminopropylamino)-N-[2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl]hexanamide?
The IUPAC name of 6-(3-aminopropylamino)-N-[2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl]hexanamide (CID 10548148) is 6-(3-aminopropylamino)-N-[2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl]hexanamide.
What is the SMILES notation for 6-(3-aminopropylamino)-N-[2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl]hexanamide?
The canonical SMILES for 6-(3-aminopropylamino)-N-[2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl]hexanamide is NCCCNCCCCCC(=O)NCC(=O)NCCCCCCN=C(N)N.
What is the InChIKey of 6-(3-aminopropylamino)-N-[2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl]hexanamide?
The InChIKey is LKYYQJCFCRJQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N7O2/c19-10-8-12-22-11-5-3-4-9-16(26)25-15-17(27)23-13-6-1-2-7-14-24-18(20)21/h22H,1-15,19H2,(H,23,27)(H,25,26)(H4,20,21,24).
What are the key properties of 6-(3-aminopropylamino)-N-[2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl]hexanamide?
6-(3-aminopropylamino)-N-[2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl]hexanamide has a molecular weight of 385.56 g/mol, XLogP of -0.45, 18 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminopropylamino)-N-[2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl]hexanamide is sourced from PubChem (CID 10548148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).