(dimethylamino)methyl 2-(3-aminopropylamino)-5-[bis(3-aminopropyl)amino]pentanoate;(dimethylamino)methyl 2,5-bis(3-aminopropylamino)pentanoate;(dimethylamino)methyl 2,5-bis[bis(3-aminopropyl)amino]pentanoate

C51H120N18O6 — CID 159237879

IUPAC(dimethylamino)methyl 2-(3-aminopropylamino)-5-[bis(3-aminopropyl)amino]pentanoate;(dimethylamino)methyl 2,5-bis(3-aminopropylamino)pentanoate;(dimethylamino)methyl 2,5-bis[bis(3-aminopropyl)amino]pentanoate
SMILESCN(C)COC(=O)C(CCCN(CCCN)CCCN)N(CCCN)CCCN.CN(C)COC(=O)C(CCCN(CCCN)CCCN)NCCCN.CN(C)COC(=O)C(CCCNCCCN)NCCCN
InChIInChI=1S/C20H47N7O2.C17H40N6O2.C14H33N5O2/c1-25(2)18-29-20(28)19(27(16-6-11-23)17-7-12-24)8-3-13-26(14-4-9-21)15-5-10-22;1-22(2)15-25-17(24)16(21-11-4-8-18)7-3-12-23(13-5-9-19)14-6-10-20;1-19(2)12-21-14(20)13(18-11-5-8-16)6-3-9-17-10-4-7-15/h19H,3-18,21-24H2,1-2H3;16,21H,3-15,18-20H2,1-2H3;13,17-18H,3-12,15-16H2,1-2H3
InChIKeyKTSDQADHCVSFFF-UHFFFAOYSA-N
MW1081.64 g/mol
LogP-2.59
Rot. Bonds51

About (dimethylamino)methyl 2-(3-aminopropylamino)-5-[bis(3-aminopropyl)amino]pentanoate;(dimethylamino)methyl 2,5-bis(3-aminopropylamino)pentanoate;(dimethylamino)methyl 2,5-bis[bis(3-aminopropyl)amino]pentanoate

(dimethylamino)methyl 2-(3-aminopropylamino)-5-[bis(3-aminopropyl)amino]pentanoate;(dimethylamino)methyl 2,5-bis(3-aminopropylamino)pentanoate;(dimethylamino)methyl 2,5-bis[bis(3-aminopropyl)amino]pentanoate (PubChem CID 159237879) has the molecular formula C51H120N18O6 and a molecular weight of 1081.64 g/mol. Its IUPAC name is (dimethylamino)methyl 2-(3-aminopropylamino)-5-[bis(3-aminopropyl)amino]pentanoate;(dimethylamino)methyl 2,5-bis(3-aminopropylamino)pentanoate;(dimethylamino)methyl 2,5-bis[bis(3-aminopropyl)amino]pentanoate.

Molecular Properties

Compound Name(dimethylamino)methyl 2-(3-aminopropylamino)-5-[bis(3-aminopropyl)amino]pentanoate;(dimethylamino)methyl 2,5-bis(3-aminopropylamino)pentanoate;(dimethylamino)methyl 2,5-bis[bis(3-aminopropyl)amino]pentanoate
PubChem CID159237879
Molecular FormulaC51H120N18O6
Molecular Weight1081.64 g/mol
Exact Mass1080.96
IUPAC Name(dimethylamino)methyl 2-(3-aminopropylamino)-5-[bis(3-aminopropyl)amino]pentanoate;(dimethylamino)methyl 2,5-bis(3-aminopropylamino)pentanoate;(dimethylamino)methyl 2,5-bis[bis(3-aminopropyl)amino]pentanoate
SMILESCN(C)COC(=O)C(CCCN(CCCN)CCCN)N(CCCN)CCCN.CN(C)COC(=O)C(CCCN(CCCN)CCCN)NCCCN.CN(C)COC(=O)C(CCCNCCCN)NCCCN
InChIInChI=1S/C20H47N7O2.C17H40N6O2.C14H33N5O2/c1-25(2)18-29-20(28)19(27(16-6-11-23)17-7-12-24)8-3-13-26(14-4-9-21)15-5-10-22;1-22(2)15-25-17(24)16(21-11-4-8-18)7-3-12-23(13-5-9-19)14-6-10-20;1-19(2)12-21-14(20)13(18-11-5-8-16)6-3-9-17-10-4-7-15/h19H,3-18,21-24H2,1-2H3;16,21H,3-15,18-20H2,1-2H3;13,17-18H,3-12,15-16H2,1-2H3
InChIKeyKTSDQADHCVSFFF-UHFFFAOYSA-N
XLogP-2.59
TPSA368.61 Ų
H-Bond Donors12
H-Bond Acceptors24
Rotatable Bonds51
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001081.64
LogP ≤ 5-2.59
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(3-aminopropylamino)-5-[bis(3-aminopropyl)amino]pentanoic acid
CID 11141221
(dimethylamino)methyl 2-[bis[3-(3-aminopropylamino)propyl]amino]acetate
CID 20681691
1,4,9,12-tetrakis(3-aminopropylamino)dodecane-5,8-dione
CID 169489086
5-(3-aminopropylamino)-N-[3-[2-[3-[2,5-bis(3-aminopropylamino)pentanoylamino]propyl-[(Z)-octadec-9-enyl]amino]ethyl-[(Z)-octadec-9-enyl]amino]propyl]-2-(butylamino)pentanamide
CID 90939214
N,N',N'-tris(3-aminopropyl)butane-1,4-diamine
CID 86175000
5-amino-N-(2-aminoethyl)-2-[bis(2-aminoethyl)amino]pentanamide
CID 91323931
2,5-bis(3-aminopropylamino)-N-(2-ethylsulfanylethyl)pentanamide
CID 88877319
N-[2-(2-amino-2-oxoethyl)sulfanylethyl]-2,5-bis(3-aminopropylamino)pentanamide
CID 88877300
2-[3-aminopropyl-[3-(3-aminopropylamino)propyl]amino]-N-[(dimethylamino)methyl]acetamide;2-[3-aminopropyl-[3-[bis(3-aminopropyl)amino]propyl]amino]-N-[(dimethylamino)methyl]acetamide;N'-(3-aminopropyl)-N'-[3-[3-[bis(3-aminopropyl)amino]propyl-[(dimethylamino)methyl]amino]propyl]propane-1,3-diamine;2-[bis(3-aminopropyl)amino]-N-[(dimethylamino)methyl]acetamide;2-[bis[3-(3-aminopropylamino)propyl]amino]-N-[(dimethylamino)methyl]acetamide
CID 91381052
N-(7-aminoheptyl)-N'-(3-aminopropyl)-N-[3-(3-aminopropylamino)propyl]-N'-[3-[bis(7-aminoheptyl)amino]propyl]undecane-1,11-diamine
CID 58309879
3-aminopropyl-[4-(3-aminopropylamino)-5-oxo-5-(tetradecylamino)pentyl]carbamic acid
CID 89258603
methyl (2S)-6-amino-2-(dimethylamino)hexanoate
CID 22894949

Frequently Asked Questions

What is the IUPAC name of (dimethylamino)methyl 2-(3-aminopropylamino)-5-[bis(3-aminopropyl)amino]pentanoate;(dimethylamino)methyl 2,5-bis(3-aminopropylamino)pentanoate;(dimethylamino)methyl 2,5-bis[bis(3-aminopropyl)amino]pentanoate?
The IUPAC name of (dimethylamino)methyl 2-(3-aminopropylamino)-5-[bis(3-aminopropyl)amino]pentanoate;(dimethylamino)methyl 2,5-bis(3-aminopropylamino)pentanoate;(dimethylamino)methyl 2,5-bis[bis(3-aminopropyl)amino]pentanoate (CID 159237879) is (dimethylamino)methyl 2-(3-aminopropylamino)-5-[bis(3-aminopropyl)amino]pentanoate;(dimethylamino)methyl 2,5-bis(3-aminopropylamino)pentanoate;(dimethylamino)methyl 2,5-bis[bis(3-aminopropyl)amino]pentanoate.
What is the SMILES notation for (dimethylamino)methyl 2-(3-aminopropylamino)-5-[bis(3-aminopropyl)amino]pentanoate;(dimethylamino)methyl 2,5-bis(3-aminopropylamino)pentanoate;(dimethylamino)methyl 2,5-bis[bis(3-aminopropyl)amino]pentanoate?
The canonical SMILES for (dimethylamino)methyl 2-(3-aminopropylamino)-5-[bis(3-aminopropyl)amino]pentanoate;(dimethylamino)methyl 2,5-bis(3-aminopropylamino)pentanoate;(dimethylamino)methyl 2,5-bis[bis(3-aminopropyl)amino]pentanoate is CN(C)COC(=O)C(CCCN(CCCN)CCCN)N(CCCN)CCCN.CN(C)COC(=O)C(CCCN(CCCN)CCCN)NCCCN.CN(C)COC(=O)C(CCCNCCCN)NCCCN.
What is the InChIKey of (dimethylamino)methyl 2-(3-aminopropylamino)-5-[bis(3-aminopropyl)amino]pentanoate;(dimethylamino)methyl 2,5-bis(3-aminopropylamino)pentanoate;(dimethylamino)methyl 2,5-bis[bis(3-aminopropyl)amino]pentanoate?
The InChIKey is KTSDQADHCVSFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H47N7O2.C17H40N6O2.C14H33N5O2/c1-25(2)18-29-20(28)19(27(16-6-11-23)17-7-12-24)8-3-13-26(14-4-9-21)15-5-10-22;1-22(2)15-25-17(24)16(21-11-4-8-18)7-3-12-23(13-5-9-19)14-6-10-20;1-19(2)12-21-14(20)13(18-11-5-8-16)6-3-9-17-10-4-7-15/h19H,3-18,21-24H2,1-2H3;16,21H,3-15,18-20H2,1-2H3;13,17-18H,3-12,15-16H2,1-2H3.
What are the key properties of (dimethylamino)methyl 2-(3-aminopropylamino)-5-[bis(3-aminopropyl)amino]pentanoate;(dimethylamino)methyl 2,5-bis(3-aminopropylamino)pentanoate;(dimethylamino)methyl 2,5-bis[bis(3-aminopropyl)amino]pentanoate?
(dimethylamino)methyl 2-(3-aminopropylamino)-5-[bis(3-aminopropyl)amino]pentanoate;(dimethylamino)methyl 2,5-bis(3-aminopropylamino)pentanoate;(dimethylamino)methyl 2,5-bis[bis(3-aminopropyl)amino]pentanoate has a molecular weight of 1081.64 g/mol, XLogP of -2.59, 51 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (dimethylamino)methyl 2-(3-aminopropylamino)-5-[bis(3-aminopropyl)amino]pentanoate;(dimethylamino)methyl 2,5-bis(3-aminopropylamino)pentanoate;(dimethylamino)methyl 2,5-bis[bis(3-aminopropyl)amino]pentanoate is sourced from PubChem (CID 159237879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).