N-[(E)-4-(5-aminopentylamino)-3-methyl-4-oxobut-2-enyl]-2-[[3-cyclohexa-1,5-dien-1-yl-3-methyl-2-(methylaminomethyl)butanoyl]amino]-N,4,4-trimethylpentanamide

C31H55N5O3 — CID 154932377

IUPACN-[(E)-4-(5-aminopentylamino)-3-methyl-4-oxobut-2-enyl]-2-[[3-cyclohexa-1,5-dien-1-yl-3-methyl-2-(methylaminomethyl)butanoyl]amino]-N,4,4-trimethylpentanamide
SMILESCNCC(C(=O)NC(CC(C)(C)C)C(=O)N(C)C/C=C(\C)C(=O)NCCCCCN)C(C)(C)C1=CCCC=C1
InChIInChI=1S/C31H55N5O3/c1-23(27(37)34-19-14-10-13-18-32)17-20-36(8)29(39)26(21-30(2,3)4)35-28(38)25(22-33-7)31(5,6)24-15-11-9-12-16-24/h11,15-17,25-26,33H,9-10,12-14,18-22,32H2,1-8H3,(H,34,37)(H,35,38)/b23-17+
InChIKeySNQHXKWVJFJDLI-HAVVHWLPSA-N
MW545.81 g/mol
LogP3.70
Rot. Bonds16

About N-[(E)-4-(5-aminopentylamino)-3-methyl-4-oxobut-2-enyl]-2-[[3-cyclohexa-1,5-dien-1-yl-3-methyl-2-(methylaminomethyl)butanoyl]amino]-N,4,4-trimethylpentanamide

N-[(E)-4-(5-aminopentylamino)-3-methyl-4-oxobut-2-enyl]-2-[[3-cyclohexa-1,5-dien-1-yl-3-methyl-2-(methylaminomethyl)butanoyl]amino]-N,4,4-trimethylpentanamide (PubChem CID 154932377) has the molecular formula C31H55N5O3 and a molecular weight of 545.81 g/mol. Its IUPAC name is N-[(E)-4-(5-aminopentylamino)-3-methyl-4-oxobut-2-enyl]-2-[[3-cyclohexa-1,5-dien-1-yl-3-methyl-2-(methylaminomethyl)butanoyl]amino]-N,4,4-trimethylpentanamide.

Molecular Properties

Compound NameN-[(E)-4-(5-aminopentylamino)-3-methyl-4-oxobut-2-enyl]-2-[[3-cyclohexa-1,5-dien-1-yl-3-methyl-2-(methylaminomethyl)butanoyl]amino]-N,4,4-trimethylpentanamide
PubChem CID154932377
Molecular FormulaC31H55N5O3
Molecular Weight545.81 g/mol
Exact Mass545.43
IUPAC NameN-[(E)-4-(5-aminopentylamino)-3-methyl-4-oxobut-2-enyl]-2-[[3-cyclohexa-1,5-dien-1-yl-3-methyl-2-(methylaminomethyl)butanoyl]amino]-N,4,4-trimethylpentanamide
SMILESCNCC(C(=O)NC(CC(C)(C)C)C(=O)N(C)C/C=C(\C)C(=O)NCCCCCN)C(C)(C)C1=CCCC=C1
InChIInChI=1S/C31H55N5O3/c1-23(27(37)34-19-14-10-13-18-32)17-20-36(8)29(39)26(21-30(2,3)4)35-28(38)25(22-33-7)31(5,6)24-15-11-9-12-16-24/h11,15-17,25-26,33H,9-10,12-14,18-22,32H2,1-8H3,(H,34,37)(H,35,38)/b23-17+
InChIKeySNQHXKWVJFJDLI-HAVVHWLPSA-N
XLogP3.70
TPSA116.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.81
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-(5-aminopentylamino)-3-methyl-4-oxobut-2-enyl]-2-[[3-cyclohexa-1,5-dien-1-yl-3-methyl-2-(methylaminomethyl)butanoyl]amino]-N,4,4-trimethylpentanamide?
The IUPAC name of N-[(E)-4-(5-aminopentylamino)-3-methyl-4-oxobut-2-enyl]-2-[[3-cyclohexa-1,5-dien-1-yl-3-methyl-2-(methylaminomethyl)butanoyl]amino]-N,4,4-trimethylpentanamide (CID 154932377) is N-[(E)-4-(5-aminopentylamino)-3-methyl-4-oxobut-2-enyl]-2-[[3-cyclohexa-1,5-dien-1-yl-3-methyl-2-(methylaminomethyl)butanoyl]amino]-N,4,4-trimethylpentanamide.
What is the SMILES notation for N-[(E)-4-(5-aminopentylamino)-3-methyl-4-oxobut-2-enyl]-2-[[3-cyclohexa-1,5-dien-1-yl-3-methyl-2-(methylaminomethyl)butanoyl]amino]-N,4,4-trimethylpentanamide?
The canonical SMILES for N-[(E)-4-(5-aminopentylamino)-3-methyl-4-oxobut-2-enyl]-2-[[3-cyclohexa-1,5-dien-1-yl-3-methyl-2-(methylaminomethyl)butanoyl]amino]-N,4,4-trimethylpentanamide is CNCC(C(=O)NC(CC(C)(C)C)C(=O)N(C)C/C=C(\C)C(=O)NCCCCCN)C(C)(C)C1=CCCC=C1.
What is the InChIKey of N-[(E)-4-(5-aminopentylamino)-3-methyl-4-oxobut-2-enyl]-2-[[3-cyclohexa-1,5-dien-1-yl-3-methyl-2-(methylaminomethyl)butanoyl]amino]-N,4,4-trimethylpentanamide?
The InChIKey is SNQHXKWVJFJDLI-HAVVHWLPSA-N. The full InChI is InChI=1S/C31H55N5O3/c1-23(27(37)34-19-14-10-13-18-32)17-20-36(8)29(39)26(21-30(2,3)4)35-28(38)25(22-33-7)31(5,6)24-15-11-9-12-16-24/h11,15-17,25-26,33H,9-10,12-14,18-22,32H2,1-8H3,(H,34,37)(H,35,38)/b23-17+.
What are the key properties of N-[(E)-4-(5-aminopentylamino)-3-methyl-4-oxobut-2-enyl]-2-[[3-cyclohexa-1,5-dien-1-yl-3-methyl-2-(methylaminomethyl)butanoyl]amino]-N,4,4-trimethylpentanamide?
N-[(E)-4-(5-aminopentylamino)-3-methyl-4-oxobut-2-enyl]-2-[[3-cyclohexa-1,5-dien-1-yl-3-methyl-2-(methylaminomethyl)butanoyl]amino]-N,4,4-trimethylpentanamide has a molecular weight of 545.81 g/mol, XLogP of 3.70, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-(5-aminopentylamino)-3-methyl-4-oxobut-2-enyl]-2-[[3-cyclohexa-1,5-dien-1-yl-3-methyl-2-(methylaminomethyl)butanoyl]amino]-N,4,4-trimethylpentanamide is sourced from PubChem (CID 154932377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).