N',N'-bis(3-aminopropyl)-N-[3-[3-[[4-[bis(3-aminopropyl)amino]-4-oxobutanoyl]amino]propyl-(4-oxopentanoyl)amino]propyl]butanediamide;ethane

C33H67N9O6 — CID 143837667

IUPACN',N'-bis(3-aminopropyl)-N-[3-[3-[[4-[bis(3-aminopropyl)amino]-4-oxobutanoyl]amino]propyl-(4-oxopentanoyl)amino]propyl]butanediamide;ethane
SMILESCC.CC(=O)CCC(=O)N(CCCNC(=O)CCC(=O)N(CCCN)CCCN)CCCNC(=O)CCC(=O)N(CCCN)CCCN
InChIInChI=1S/C31H61N9O6.C2H6/c1-26(41)8-11-29(44)40(24-6-18-36-27(42)9-12-30(45)38(20-2-14-32)21-3-15-33)25-7-19-37-28(43)10-13-31(46)39(22-4-16-34)23-5-17-35;1-2/h2-25,32-35H2,1H3,(H,36,42)(H,37,43);1-2H3
InChIKeyKVZHFKLDNHCLKR-UHFFFAOYSA-N
MW685.96 g/mol
LogP-0.16
Rot. Bonds29

About N',N'-bis(3-aminopropyl)-N-[3-[3-[[4-[bis(3-aminopropyl)amino]-4-oxobutanoyl]amino]propyl-(4-oxopentanoyl)amino]propyl]butanediamide;ethane

N',N'-bis(3-aminopropyl)-N-[3-[3-[[4-[bis(3-aminopropyl)amino]-4-oxobutanoyl]amino]propyl-(4-oxopentanoyl)amino]propyl]butanediamide;ethane (PubChem CID 143837667) has the molecular formula C33H67N9O6 and a molecular weight of 685.96 g/mol. Its IUPAC name is N',N'-bis(3-aminopropyl)-N-[3-[3-[[4-[bis(3-aminopropyl)amino]-4-oxobutanoyl]amino]propyl-(4-oxopentanoyl)amino]propyl]butanediamide;ethane.

Molecular Properties

Compound NameN',N'-bis(3-aminopropyl)-N-[3-[3-[[4-[bis(3-aminopropyl)amino]-4-oxobutanoyl]amino]propyl-(4-oxopentanoyl)amino]propyl]butanediamide;ethane
PubChem CID143837667
Molecular FormulaC33H67N9O6
Molecular Weight685.96 g/mol
Exact Mass685.52
IUPAC NameN',N'-bis(3-aminopropyl)-N-[3-[3-[[4-[bis(3-aminopropyl)amino]-4-oxobutanoyl]amino]propyl-(4-oxopentanoyl)amino]propyl]butanediamide;ethane
SMILESCC.CC(=O)CCC(=O)N(CCCNC(=O)CCC(=O)N(CCCN)CCCN)CCCNC(=O)CCC(=O)N(CCCN)CCCN
InChIInChI=1S/C31H61N9O6.C2H6/c1-26(41)8-11-29(44)40(24-6-18-36-27(42)9-12-30(45)38(20-2-14-32)21-3-15-33)25-7-19-37-28(43)10-13-31(46)39(22-4-16-34)23-5-17-35;1-2/h2-25,32-35H2,1H3,(H,36,42)(H,37,43);1-2H3
InChIKeyKVZHFKLDNHCLKR-UHFFFAOYSA-N
XLogP-0.16
TPSA240.28 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds29
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.96
LogP ≤ 5-0.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N',N'-bis(3-aminopropyl)-N-[3-[3-[[4-[bis(3-aminopropyl)amino]-4-oxobutanoyl]amino]propyl-(4-oxopentanoyl)amino]propyl]butanediamide;ethane with MolForge

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Related Compounds

N-[3-(diethylamino)propyl]-4-oxopentanamide
CID 60638247
N-(2-aminoethyl)-N',N'-dipropylbutanediamide;hydrochloride
CID 119382280
ethyl 4-[3-aminopropyl-[3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]propyl]amino]-4-oxobutanoate
CID 58019737
N-(4-hydroxybutyl)-4-oxopentanamide
CID 58331315
N-[3-[[2-[bis(3-aminopropyl)amino]acetyl]amino]propyl]-N-[4-[3-[3-[[2-[bis(3-aminopropyl)amino]acetyl]amino]propyl-hept-4-enoylamino]propyl-hept-4-enoylamino]butyl]hept-4-enamide
CID 90818298
N-[5-[acetyl(hydroxy)amino]pentyl]-N'-[5-[[4-[4-aminobutyl(hydroxy)amino]-4-oxobutanoyl]amino]pentyl]-N'-hydroxybutanediamide
CID 154585411
N-(5-acetamidopentyl)-N'-[5-[[4-[5-aminopentyl(hydroxy)amino]-4-oxobutanoyl]amino]pentyl]-N'-hydroxybutanediamide
CID 175363738
5-amino-N-(11-oxododecyl)pentanamide
CID 171093439
N,N-bis[3-[(2-aminoacetyl)amino]propyl]dodecanamide
CID 129151974
N-(3-aminopropyl)-3-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]propanamide
CID 118288521
N-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N'-(5-aminopentyl)-N'-hydroxybutanediamide;gallane
CID 173092745
N-(3-aminopropyl)-3-[[3-(3-aminopropylamino)-3-oxopropyl]-(2-hydroxyethyl)amino]propanamide
CID 172946431

Frequently Asked Questions

What is the IUPAC name of N',N'-bis(3-aminopropyl)-N-[3-[3-[[4-[bis(3-aminopropyl)amino]-4-oxobutanoyl]amino]propyl-(4-oxopentanoyl)amino]propyl]butanediamide;ethane?
The IUPAC name of N',N'-bis(3-aminopropyl)-N-[3-[3-[[4-[bis(3-aminopropyl)amino]-4-oxobutanoyl]amino]propyl-(4-oxopentanoyl)amino]propyl]butanediamide;ethane (CID 143837667) is N',N'-bis(3-aminopropyl)-N-[3-[3-[[4-[bis(3-aminopropyl)amino]-4-oxobutanoyl]amino]propyl-(4-oxopentanoyl)amino]propyl]butanediamide;ethane.
What is the SMILES notation for N',N'-bis(3-aminopropyl)-N-[3-[3-[[4-[bis(3-aminopropyl)amino]-4-oxobutanoyl]amino]propyl-(4-oxopentanoyl)amino]propyl]butanediamide;ethane?
The canonical SMILES for N',N'-bis(3-aminopropyl)-N-[3-[3-[[4-[bis(3-aminopropyl)amino]-4-oxobutanoyl]amino]propyl-(4-oxopentanoyl)amino]propyl]butanediamide;ethane is CC.CC(=O)CCC(=O)N(CCCNC(=O)CCC(=O)N(CCCN)CCCN)CCCNC(=O)CCC(=O)N(CCCN)CCCN.
What is the InChIKey of N',N'-bis(3-aminopropyl)-N-[3-[3-[[4-[bis(3-aminopropyl)amino]-4-oxobutanoyl]amino]propyl-(4-oxopentanoyl)amino]propyl]butanediamide;ethane?
The InChIKey is KVZHFKLDNHCLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H61N9O6.C2H6/c1-26(41)8-11-29(44)40(24-6-18-36-27(42)9-12-30(45)38(20-2-14-32)21-3-15-33)25-7-19-37-28(43)10-13-31(46)39(22-4-16-34)23-5-17-35;1-2/h2-25,32-35H2,1H3,(H,36,42)(H,37,43);1-2H3.
What are the key properties of N',N'-bis(3-aminopropyl)-N-[3-[3-[[4-[bis(3-aminopropyl)amino]-4-oxobutanoyl]amino]propyl-(4-oxopentanoyl)amino]propyl]butanediamide;ethane?
N',N'-bis(3-aminopropyl)-N-[3-[3-[[4-[bis(3-aminopropyl)amino]-4-oxobutanoyl]amino]propyl-(4-oxopentanoyl)amino]propyl]butanediamide;ethane has a molecular weight of 685.96 g/mol, XLogP of -0.16, 29 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-bis(3-aminopropyl)-N-[3-[3-[[4-[bis(3-aminopropyl)amino]-4-oxobutanoyl]amino]propyl-(4-oxopentanoyl)amino]propyl]butanediamide;ethane is sourced from PubChem (CID 143837667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).