6-methyl-N-[1-[[2-methyl-8-(7-methyloct-1-en-2-ylamino)-3-oxooctan-4-yl]amino]-6-(7-methyloct-1-en-2-ylamino)-1-oxohexan-2-yl]heptanamide

C41H78N4O3 — CID 155456094

IUPAC6-methyl-N-[1-[[2-methyl-8-(7-methyloct-1-en-2-ylamino)-3-oxooctan-4-yl]amino]-6-(7-methyloct-1-en-2-ylamino)-1-oxohexan-2-yl]heptanamide
SMILESC=C(CCCCC(C)C)NCCCCC(NC(=O)CCCCC(C)C)C(=O)NC(CCCCNC(=C)CCCCC(C)C)C(=O)C(C)C
InChIInChI=1S/C41H78N4O3/c1-31(2)21-11-14-24-35(9)42-29-19-17-26-37(40(47)34(7)8)45-41(48)38(44-39(46)28-16-13-23-33(5)6)27-18-20-30-43-36(10)25-15-12-22-32(3)4/h31-34,37-38,42-43H,9-30H2,1-8H3,(H,44,46)(H,45,48)
InChIKeyFARGIICGGUMRHM-UHFFFAOYSA-N
MW675.10 g/mol
LogP9.38
Rot. Bonds32

About 6-methyl-N-[1-[[2-methyl-8-(7-methyloct-1-en-2-ylamino)-3-oxooctan-4-yl]amino]-6-(7-methyloct-1-en-2-ylamino)-1-oxohexan-2-yl]heptanamide

6-methyl-N-[1-[[2-methyl-8-(7-methyloct-1-en-2-ylamino)-3-oxooctan-4-yl]amino]-6-(7-methyloct-1-en-2-ylamino)-1-oxohexan-2-yl]heptanamide (PubChem CID 155456094) has the molecular formula C41H78N4O3 and a molecular weight of 675.10 g/mol. Its IUPAC name is 6-methyl-N-[1-[[2-methyl-8-(7-methyloct-1-en-2-ylamino)-3-oxooctan-4-yl]amino]-6-(7-methyloct-1-en-2-ylamino)-1-oxohexan-2-yl]heptanamide.

Molecular Properties

Compound Name6-methyl-N-[1-[[2-methyl-8-(7-methyloct-1-en-2-ylamino)-3-oxooctan-4-yl]amino]-6-(7-methyloct-1-en-2-ylamino)-1-oxohexan-2-yl]heptanamide
PubChem CID155456094
Molecular FormulaC41H78N4O3
Molecular Weight675.10 g/mol
Exact Mass674.61
IUPAC Name6-methyl-N-[1-[[2-methyl-8-(7-methyloct-1-en-2-ylamino)-3-oxooctan-4-yl]amino]-6-(7-methyloct-1-en-2-ylamino)-1-oxohexan-2-yl]heptanamide
SMILESC=C(CCCCC(C)C)NCCCCC(NC(=O)CCCCC(C)C)C(=O)NC(CCCCNC(=C)CCCCC(C)C)C(=O)C(C)C
InChIInChI=1S/C41H78N4O3/c1-31(2)21-11-14-24-35(9)42-29-19-17-26-37(40(47)34(7)8)45-41(48)38(44-39(46)28-16-13-23-33(5)6)27-18-20-30-43-36(10)25-15-12-22-32(3)4/h31-34,37-38,42-43H,9-30H2,1-8H3,(H,44,46)(H,45,48)
InChIKeyFARGIICGGUMRHM-UHFFFAOYSA-N
XLogP9.38
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.10
LogP ≤ 59.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-methyl-N-[1-[[2-methyl-8-(7-methyloct-1-en-2-ylamino)-3-oxooctan-4-yl]amino]-6-(7-methyloct-1-en-2-ylamino)-1-oxohexan-2-yl]heptanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[1-[[2-methyl-8-(7-methyloct-1-en-2-ylamino)-3-oxooctan-4-yl]amino]-6-(7-methyloct-1-en-2-ylamino)-1-oxohexan-2-yl]heptanamide?
The IUPAC name of 6-methyl-N-[1-[[2-methyl-8-(7-methyloct-1-en-2-ylamino)-3-oxooctan-4-yl]amino]-6-(7-methyloct-1-en-2-ylamino)-1-oxohexan-2-yl]heptanamide (CID 155456094) is 6-methyl-N-[1-[[2-methyl-8-(7-methyloct-1-en-2-ylamino)-3-oxooctan-4-yl]amino]-6-(7-methyloct-1-en-2-ylamino)-1-oxohexan-2-yl]heptanamide.
What is the SMILES notation for 6-methyl-N-[1-[[2-methyl-8-(7-methyloct-1-en-2-ylamino)-3-oxooctan-4-yl]amino]-6-(7-methyloct-1-en-2-ylamino)-1-oxohexan-2-yl]heptanamide?
The canonical SMILES for 6-methyl-N-[1-[[2-methyl-8-(7-methyloct-1-en-2-ylamino)-3-oxooctan-4-yl]amino]-6-(7-methyloct-1-en-2-ylamino)-1-oxohexan-2-yl]heptanamide is C=C(CCCCC(C)C)NCCCCC(NC(=O)CCCCC(C)C)C(=O)NC(CCCCNC(=C)CCCCC(C)C)C(=O)C(C)C.
What is the InChIKey of 6-methyl-N-[1-[[2-methyl-8-(7-methyloct-1-en-2-ylamino)-3-oxooctan-4-yl]amino]-6-(7-methyloct-1-en-2-ylamino)-1-oxohexan-2-yl]heptanamide?
The InChIKey is FARGIICGGUMRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H78N4O3/c1-31(2)21-11-14-24-35(9)42-29-19-17-26-37(40(47)34(7)8)45-41(48)38(44-39(46)28-16-13-23-33(5)6)27-18-20-30-43-36(10)25-15-12-22-32(3)4/h31-34,37-38,42-43H,9-30H2,1-8H3,(H,44,46)(H,45,48).
What are the key properties of 6-methyl-N-[1-[[2-methyl-8-(7-methyloct-1-en-2-ylamino)-3-oxooctan-4-yl]amino]-6-(7-methyloct-1-en-2-ylamino)-1-oxohexan-2-yl]heptanamide?
6-methyl-N-[1-[[2-methyl-8-(7-methyloct-1-en-2-ylamino)-3-oxooctan-4-yl]amino]-6-(7-methyloct-1-en-2-ylamino)-1-oxohexan-2-yl]heptanamide has a molecular weight of 675.10 g/mol, XLogP of 9.38, 32 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[1-[[2-methyl-8-(7-methyloct-1-en-2-ylamino)-3-oxooctan-4-yl]amino]-6-(7-methyloct-1-en-2-ylamino)-1-oxohexan-2-yl]heptanamide is sourced from PubChem (CID 155456094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).