N-(2-aminoethyl)-7-[[6,6-dimethyl-1-(octylamino)-1,5-dioxoheptan-4-yl]amino]-6,6,7-trimethyl-4-(2-methyloctan-2-ylamino)-5-oxooctanamide

C39H77N5O4 — CID 145357013

IUPACN-(2-aminoethyl)-7-[[6,6-dimethyl-1-(octylamino)-1,5-dioxoheptan-4-yl]amino]-6,6,7-trimethyl-4-(2-methyloctan-2-ylamino)-5-oxooctanamide
SMILESCCCCCCCCNC(=O)CCC(NC(C)(C)C(C)(C)C(=O)C(CCC(=O)NCCN)NC(C)(C)CCCCCC)C(=O)C(C)(C)C
InChIInChI=1S/C39H77N5O4/c1-12-14-16-18-19-21-28-41-32(45)24-22-30(34(47)36(3,4)5)44-39(10,11)38(8,9)35(48)31(23-25-33(46)42-29-27-40)43-37(6,7)26-20-17-15-13-2/h30-31,43-44H,12-29,40H2,1-11H3,(H,41,45)(H,42,46)
InChIKeyAWSXNRORVGAWRB-UHFFFAOYSA-N
MW680.08 g/mol
LogP6.75
Rot. Bonds28

About N-(2-aminoethyl)-7-[[6,6-dimethyl-1-(octylamino)-1,5-dioxoheptan-4-yl]amino]-6,6,7-trimethyl-4-(2-methyloctan-2-ylamino)-5-oxooctanamide

N-(2-aminoethyl)-7-[[6,6-dimethyl-1-(octylamino)-1,5-dioxoheptan-4-yl]amino]-6,6,7-trimethyl-4-(2-methyloctan-2-ylamino)-5-oxooctanamide (PubChem CID 145357013) has the molecular formula C39H77N5O4 and a molecular weight of 680.08 g/mol. Its IUPAC name is N-(2-aminoethyl)-7-[[6,6-dimethyl-1-(octylamino)-1,5-dioxoheptan-4-yl]amino]-6,6,7-trimethyl-4-(2-methyloctan-2-ylamino)-5-oxooctanamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-7-[[6,6-dimethyl-1-(octylamino)-1,5-dioxoheptan-4-yl]amino]-6,6,7-trimethyl-4-(2-methyloctan-2-ylamino)-5-oxooctanamide
PubChem CID145357013
Molecular FormulaC39H77N5O4
Molecular Weight680.08 g/mol
Exact Mass679.60
IUPAC NameN-(2-aminoethyl)-7-[[6,6-dimethyl-1-(octylamino)-1,5-dioxoheptan-4-yl]amino]-6,6,7-trimethyl-4-(2-methyloctan-2-ylamino)-5-oxooctanamide
SMILESCCCCCCCCNC(=O)CCC(NC(C)(C)C(C)(C)C(=O)C(CCC(=O)NCCN)NC(C)(C)CCCCCC)C(=O)C(C)(C)C
InChIInChI=1S/C39H77N5O4/c1-12-14-16-18-19-21-28-41-32(45)24-22-30(34(47)36(3,4)5)44-39(10,11)38(8,9)35(48)31(23-25-33(46)42-29-27-40)43-37(6,7)26-20-17-15-13-2/h30-31,43-44H,12-29,40H2,1-11H3,(H,41,45)(H,42,46)
InChIKeyAWSXNRORVGAWRB-UHFFFAOYSA-N
XLogP6.75
TPSA142.42 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.08
LogP ≤ 56.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(2-aminoethyl)-7-[[6,6-dimethyl-1-(octylamino)-1,5-dioxoheptan-4-yl]amino]-6,6,7-trimethyl-4-(2-methyloctan-2-ylamino)-5-oxooctanamide with MolForge

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Related Compounds

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CID 13028008
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CID 159335850
N,N'-bis(2-aminoethyl)-7,8-didecyltetradecanediamide
CID 89347828
N,N'-bis(2-aminoethyl)-10,11-dioctylicosanediamide
CID 58975602
N-decyl-7,7-dimethyloctanamide
CID 139961894
N-(6-aminohexyl)dodecanamide
CID 13030555
N-(4-aminobutyl)tetracosanamide
CID 171117181
N-(9-aminononyl)nonanamide
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5-(hexylamino)-2-(methylamino)-5-oxopentanoic acid
CID 168992251
(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
CID 71380986
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CID 71380985

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-7-[[6,6-dimethyl-1-(octylamino)-1,5-dioxoheptan-4-yl]amino]-6,6,7-trimethyl-4-(2-methyloctan-2-ylamino)-5-oxooctanamide?
The IUPAC name of N-(2-aminoethyl)-7-[[6,6-dimethyl-1-(octylamino)-1,5-dioxoheptan-4-yl]amino]-6,6,7-trimethyl-4-(2-methyloctan-2-ylamino)-5-oxooctanamide (CID 145357013) is N-(2-aminoethyl)-7-[[6,6-dimethyl-1-(octylamino)-1,5-dioxoheptan-4-yl]amino]-6,6,7-trimethyl-4-(2-methyloctan-2-ylamino)-5-oxooctanamide.
What is the SMILES notation for N-(2-aminoethyl)-7-[[6,6-dimethyl-1-(octylamino)-1,5-dioxoheptan-4-yl]amino]-6,6,7-trimethyl-4-(2-methyloctan-2-ylamino)-5-oxooctanamide?
The canonical SMILES for N-(2-aminoethyl)-7-[[6,6-dimethyl-1-(octylamino)-1,5-dioxoheptan-4-yl]amino]-6,6,7-trimethyl-4-(2-methyloctan-2-ylamino)-5-oxooctanamide is CCCCCCCCNC(=O)CCC(NC(C)(C)C(C)(C)C(=O)C(CCC(=O)NCCN)NC(C)(C)CCCCCC)C(=O)C(C)(C)C.
What is the InChIKey of N-(2-aminoethyl)-7-[[6,6-dimethyl-1-(octylamino)-1,5-dioxoheptan-4-yl]amino]-6,6,7-trimethyl-4-(2-methyloctan-2-ylamino)-5-oxooctanamide?
The InChIKey is AWSXNRORVGAWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H77N5O4/c1-12-14-16-18-19-21-28-41-32(45)24-22-30(34(47)36(3,4)5)44-39(10,11)38(8,9)35(48)31(23-25-33(46)42-29-27-40)43-37(6,7)26-20-17-15-13-2/h30-31,43-44H,12-29,40H2,1-11H3,(H,41,45)(H,42,46).
What are the key properties of N-(2-aminoethyl)-7-[[6,6-dimethyl-1-(octylamino)-1,5-dioxoheptan-4-yl]amino]-6,6,7-trimethyl-4-(2-methyloctan-2-ylamino)-5-oxooctanamide?
N-(2-aminoethyl)-7-[[6,6-dimethyl-1-(octylamino)-1,5-dioxoheptan-4-yl]amino]-6,6,7-trimethyl-4-(2-methyloctan-2-ylamino)-5-oxooctanamide has a molecular weight of 680.08 g/mol, XLogP of 6.75, 28 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-7-[[6,6-dimethyl-1-(octylamino)-1,5-dioxoheptan-4-yl]amino]-6,6,7-trimethyl-4-(2-methyloctan-2-ylamino)-5-oxooctanamide is sourced from PubChem (CID 145357013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).