N-[8-[4-(3-aminopropylamino)butylamino]-7-[[4-(3-aminopropylamino)butylamino]methyl]octyl]-18-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]octadecanamide;methane

C48H104N8O7 — CID 160890981

IUPACN-[8-[4-(3-aminopropylamino)butylamino]-7-[[4-(3-aminopropylamino)butylamino]methyl]octyl]-18-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]octadecanamide;methane
SMILESC.NCCCNCCCCNCC(CCCCCCNC(=O)CCCCCCCCCCCCCCCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CNCCCCNCCCN
InChIInChI=1S/C47H100N8O7.CH4/c48-28-24-34-50-30-20-22-32-52-38-41(39-53-33-23-21-31-51-35-25-29-49)26-16-13-15-18-36-54-43(58)27-17-12-10-8-6-4-2-1-3-5-7-9-11-14-19-37-55-47(62)46(61)45(60)44(59)42(57)40-56;/h41-42,44-46,50-53,56-57,59-61H,1-40,48-49H2,(H,54,58)(H,55,62);1H4/t42-,44-,45+,46-;/m1./s1
InChIKeySOGNKCGRDNMPIU-RYJCLLPNSA-N
MW905.41 g/mol
LogP3.72
Rot. Bonds50

About N-[8-[4-(3-aminopropylamino)butylamino]-7-[[4-(3-aminopropylamino)butylamino]methyl]octyl]-18-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]octadecanamide;methane

N-[8-[4-(3-aminopropylamino)butylamino]-7-[[4-(3-aminopropylamino)butylamino]methyl]octyl]-18-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]octadecanamide;methane (PubChem CID 160890981) has the molecular formula C48H104N8O7 and a molecular weight of 905.41 g/mol. Its IUPAC name is N-[8-[4-(3-aminopropylamino)butylamino]-7-[[4-(3-aminopropylamino)butylamino]methyl]octyl]-18-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]octadecanamide;methane.

Molecular Properties

Compound NameN-[8-[4-(3-aminopropylamino)butylamino]-7-[[4-(3-aminopropylamino)butylamino]methyl]octyl]-18-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]octadecanamide;methane
PubChem CID160890981
Molecular FormulaC48H104N8O7
Molecular Weight905.41 g/mol
Exact Mass904.80
IUPAC NameN-[8-[4-(3-aminopropylamino)butylamino]-7-[[4-(3-aminopropylamino)butylamino]methyl]octyl]-18-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]octadecanamide;methane
SMILESC.NCCCNCCCCNCC(CCCCCCNC(=O)CCCCCCCCCCCCCCCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CNCCCCNCCCN
InChIInChI=1S/C47H100N8O7.CH4/c48-28-24-34-50-30-20-22-32-52-38-41(39-53-33-23-21-31-51-35-25-29-49)26-16-13-15-18-36-54-43(58)27-17-12-10-8-6-4-2-1-3-5-7-9-11-14-19-37-55-47(62)46(61)45(60)44(59)42(57)40-56;/h41-42,44-46,50-53,56-57,59-61H,1-40,48-49H2,(H,54,58)(H,55,62);1H4/t42-,44-,45+,46-;/m1./s1
InChIKeySOGNKCGRDNMPIU-RYJCLLPNSA-N
XLogP3.72
TPSA259.51 Ų
H-Bond Donors13
H-Bond Acceptors13
Rotatable Bonds50
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500905.41
LogP ≤ 53.72
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[8-[4-(3-aminopropylamino)butylamino]-7-[[4-(3-aminopropylamino)butylamino]methyl]octyl]-18-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]octadecanamide;methane with MolForge

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Related Compounds

N-[8-[4-(butylamino)butylamino]-7-[[4-(butylamino)butylamino]methyl]octyl]tridecanamide;12-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]-N-tridecyldodecanamide
CID 158471887
N-[8-(4-aminobutylamino)-7-[(4-aminobutylamino)methyl]octyl]-24-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoyl]amino]tetracosanamide
CID 91502767
(2R,3S,4R,5R)-N-(5-aminopentyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 102510568
N-(3-aminopropyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 23193776
(2S,4S,5R)-N-(4-aminobutyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 89146863
N-(4-aminobutyl)-2,3,4,5,6,7,8-heptahydroxyoctanamide
CID 88861881
N-[4-[[hydroxy(methyl)boranyl]amino]butyl]-N-[2-[[[hydroxy(methyl)boranyl]-[4-[[hydroxy(methyl)boranyl]amino]butyl]amino]methyl]-8-[24-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]tetracosanoylamino]octyl]-methylboronamidic acid
CID 59071679
N-[8-(4-aminobutylamino)-7-[(4-aminobutylamino)methyl]octyl]-4-methylheptanamide
CID 89060292
actinium;2-[24-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]tetracosanoylamino]-3-[24-[[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]tetracosanoylamino]propanoic acid
CID 59071653
N-[2-[[(2R,3R,4R)-2,3,4,5-tetrahydroxypentanoyl]amino]ethyl]tetradecanamide
CID 57405062
N-[2-[[(2R,3R,4R)-2,3,4,5-tetrahydroxypentanoyl]amino]ethyl]decanamide
CID 57405064
(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxy-N-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]hexanamide
CID 14403953

Frequently Asked Questions

What is the IUPAC name of N-[8-[4-(3-aminopropylamino)butylamino]-7-[[4-(3-aminopropylamino)butylamino]methyl]octyl]-18-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]octadecanamide;methane?
The IUPAC name of N-[8-[4-(3-aminopropylamino)butylamino]-7-[[4-(3-aminopropylamino)butylamino]methyl]octyl]-18-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]octadecanamide;methane (CID 160890981) is N-[8-[4-(3-aminopropylamino)butylamino]-7-[[4-(3-aminopropylamino)butylamino]methyl]octyl]-18-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]octadecanamide;methane.
What is the SMILES notation for N-[8-[4-(3-aminopropylamino)butylamino]-7-[[4-(3-aminopropylamino)butylamino]methyl]octyl]-18-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]octadecanamide;methane?
The canonical SMILES for N-[8-[4-(3-aminopropylamino)butylamino]-7-[[4-(3-aminopropylamino)butylamino]methyl]octyl]-18-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]octadecanamide;methane is C.NCCCNCCCCNCC(CCCCCCNC(=O)CCCCCCCCCCCCCCCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CNCCCCNCCCN.
What is the InChIKey of N-[8-[4-(3-aminopropylamino)butylamino]-7-[[4-(3-aminopropylamino)butylamino]methyl]octyl]-18-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]octadecanamide;methane?
The InChIKey is SOGNKCGRDNMPIU-RYJCLLPNSA-N. The full InChI is InChI=1S/C47H100N8O7.CH4/c48-28-24-34-50-30-20-22-32-52-38-41(39-53-33-23-21-31-51-35-25-29-49)26-16-13-15-18-36-54-43(58)27-17-12-10-8-6-4-2-1-3-5-7-9-11-14-19-37-55-47(62)46(61)45(60)44(59)42(57)40-56;/h41-42,44-46,50-53,56-57,59-61H,1-40,48-49H2,(H,54,58)(H,55,62);1H4/t42-,44-,45+,46-;/m1./s1.
What are the key properties of N-[8-[4-(3-aminopropylamino)butylamino]-7-[[4-(3-aminopropylamino)butylamino]methyl]octyl]-18-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]octadecanamide;methane?
N-[8-[4-(3-aminopropylamino)butylamino]-7-[[4-(3-aminopropylamino)butylamino]methyl]octyl]-18-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]octadecanamide;methane has a molecular weight of 905.41 g/mol, XLogP of 3.72, 50 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[4-(3-aminopropylamino)butylamino]-7-[[4-(3-aminopropylamino)butylamino]methyl]octyl]-18-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]octadecanamide;methane is sourced from PubChem (CID 160890981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).