benzyl 2-(methylamino)-6-(6-oxohexanoylamino)hexanoate;6-[4-methyl-2-(8-oxononanoylamino)pentanoyl]oxyhexyl 4-methyl-2-(methylamino)pentanoate

C48H82N4O10 — CID 90932474

IUPACbenzyl 2-(methylamino)-6-(6-oxohexanoylamino)hexanoate;6-[4-methyl-2-(8-oxononanoylamino)pentanoyl]oxyhexyl 4-methyl-2-(methylamino)pentanoate
SMILESCNC(CC(C)C)C(=O)OCCCCCCOC(=O)C(CC(C)C)NC(=O)CCCCCCC(C)=O.CNC(CCCCNC(=O)CCCCC=O)C(=O)OCc1ccccc1
InChIInChI=1S/C28H52N2O6.C20H30N2O4/c1-21(2)19-24(29-6)27(33)35-17-13-9-10-14-18-36-28(34)25(20-22(3)4)30-26(32)16-12-8-7-11-15-23(5)31;1-21-18(20(25)26-16-17-10-4-2-5-11-17)12-7-8-14-22-19(24)13-6-3-9-15-23/h21-22,24-25,29H,7-20H2,1-6H3,(H,30,32);2,4-5,10-11,15,18,21H,3,6-9,12-14,16H2,1H3,(H,22,24)
InChIKeyBDVBJESMWRJZOV-UHFFFAOYSA-N
MW875.20 g/mol
LogP7.09
Rot. Bonds36

About benzyl 2-(methylamino)-6-(6-oxohexanoylamino)hexanoate;6-[4-methyl-2-(8-oxononanoylamino)pentanoyl]oxyhexyl 4-methyl-2-(methylamino)pentanoate

benzyl 2-(methylamino)-6-(6-oxohexanoylamino)hexanoate;6-[4-methyl-2-(8-oxononanoylamino)pentanoyl]oxyhexyl 4-methyl-2-(methylamino)pentanoate (PubChem CID 90932474) has the molecular formula C48H82N4O10 and a molecular weight of 875.20 g/mol. Its IUPAC name is benzyl 2-(methylamino)-6-(6-oxohexanoylamino)hexanoate;6-[4-methyl-2-(8-oxononanoylamino)pentanoyl]oxyhexyl 4-methyl-2-(methylamino)pentanoate.

Molecular Properties

Compound Namebenzyl 2-(methylamino)-6-(6-oxohexanoylamino)hexanoate;6-[4-methyl-2-(8-oxononanoylamino)pentanoyl]oxyhexyl 4-methyl-2-(methylamino)pentanoate
PubChem CID90932474
Molecular FormulaC48H82N4O10
Molecular Weight875.20 g/mol
Exact Mass874.60
IUPAC Namebenzyl 2-(methylamino)-6-(6-oxohexanoylamino)hexanoate;6-[4-methyl-2-(8-oxononanoylamino)pentanoyl]oxyhexyl 4-methyl-2-(methylamino)pentanoate
SMILESCNC(CC(C)C)C(=O)OCCCCCCOC(=O)C(CC(C)C)NC(=O)CCCCCCC(C)=O.CNC(CCCCNC(=O)CCCCC=O)C(=O)OCc1ccccc1
InChIInChI=1S/C28H52N2O6.C20H30N2O4/c1-21(2)19-24(29-6)27(33)35-17-13-9-10-14-18-36-28(34)25(20-22(3)4)30-26(32)16-12-8-7-11-15-23(5)31;1-21-18(20(25)26-16-17-10-4-2-5-11-17)12-7-8-14-22-19(24)13-6-3-9-15-23/h21-22,24-25,29H,7-20H2,1-6H3,(H,30,32);2,4-5,10-11,15,18,21H,3,6-9,12-14,16H2,1H3,(H,22,24)
InChIKeyBDVBJESMWRJZOV-UHFFFAOYSA-N
XLogP7.09
TPSA195.30 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds36
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500875.20
LogP ≤ 57.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(methylamino)-6-(6-oxohexanoylamino)hexanoate;6-[4-methyl-2-(8-oxononanoylamino)pentanoyl]oxyhexyl 4-methyl-2-(methylamino)pentanoate?
The IUPAC name of benzyl 2-(methylamino)-6-(6-oxohexanoylamino)hexanoate;6-[4-methyl-2-(8-oxononanoylamino)pentanoyl]oxyhexyl 4-methyl-2-(methylamino)pentanoate (CID 90932474) is benzyl 2-(methylamino)-6-(6-oxohexanoylamino)hexanoate;6-[4-methyl-2-(8-oxononanoylamino)pentanoyl]oxyhexyl 4-methyl-2-(methylamino)pentanoate.
What is the SMILES notation for benzyl 2-(methylamino)-6-(6-oxohexanoylamino)hexanoate;6-[4-methyl-2-(8-oxononanoylamino)pentanoyl]oxyhexyl 4-methyl-2-(methylamino)pentanoate?
The canonical SMILES for benzyl 2-(methylamino)-6-(6-oxohexanoylamino)hexanoate;6-[4-methyl-2-(8-oxononanoylamino)pentanoyl]oxyhexyl 4-methyl-2-(methylamino)pentanoate is CNC(CC(C)C)C(=O)OCCCCCCOC(=O)C(CC(C)C)NC(=O)CCCCCCC(C)=O.CNC(CCCCNC(=O)CCCCC=O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(methylamino)-6-(6-oxohexanoylamino)hexanoate;6-[4-methyl-2-(8-oxononanoylamino)pentanoyl]oxyhexyl 4-methyl-2-(methylamino)pentanoate?
The InChIKey is BDVBJESMWRJZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52N2O6.C20H30N2O4/c1-21(2)19-24(29-6)27(33)35-17-13-9-10-14-18-36-28(34)25(20-22(3)4)30-26(32)16-12-8-7-11-15-23(5)31;1-21-18(20(25)26-16-17-10-4-2-5-11-17)12-7-8-14-22-19(24)13-6-3-9-15-23/h21-22,24-25,29H,7-20H2,1-6H3,(H,30,32);2,4-5,10-11,15,18,21H,3,6-9,12-14,16H2,1H3,(H,22,24).
What are the key properties of benzyl 2-(methylamino)-6-(6-oxohexanoylamino)hexanoate;6-[4-methyl-2-(8-oxononanoylamino)pentanoyl]oxyhexyl 4-methyl-2-(methylamino)pentanoate?
benzyl 2-(methylamino)-6-(6-oxohexanoylamino)hexanoate;6-[4-methyl-2-(8-oxononanoylamino)pentanoyl]oxyhexyl 4-methyl-2-(methylamino)pentanoate has a molecular weight of 875.20 g/mol, XLogP of 7.09, 36 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(methylamino)-6-(6-oxohexanoylamino)hexanoate;6-[4-methyl-2-(8-oxononanoylamino)pentanoyl]oxyhexyl 4-methyl-2-(methylamino)pentanoate is sourced from PubChem (CID 90932474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).