2-methyl-N-[2-[[4-(3-methylbut-1-en-2-ylamino)-2-(2-methylpropanoylamino)butyl]-[2-(2-methylpropanoylamino)ethyl]amino]ethyl]propanamide

C25H49N5O3 — CID 129302741

IUPAC2-methyl-N-[2-[[4-(3-methylbut-1-en-2-ylamino)-2-(2-methylpropanoylamino)butyl]-[2-(2-methylpropanoylamino)ethyl]amino]ethyl]propanamide
SMILESC=C(NCCC(CN(CCNC(=O)C(C)C)CCNC(=O)C(C)C)NC(=O)C(C)C)C(C)C
InChIInChI=1S/C25H49N5O3/c1-17(2)21(9)26-11-10-22(29-25(33)20(7)8)16-30(14-12-27-23(31)18(3)4)15-13-28-24(32)19(5)6/h17-20,22,26H,9-16H2,1-8H3,(H,27,31)(H,28,32)(H,29,33)
InChIKeyWHXUBUHXQFGMOJ-UHFFFAOYSA-N
MW467.70 g/mol
LogP2.12
Rot. Bonds17

About 2-methyl-N-[2-[[4-(3-methylbut-1-en-2-ylamino)-2-(2-methylpropanoylamino)butyl]-[2-(2-methylpropanoylamino)ethyl]amino]ethyl]propanamide

2-methyl-N-[2-[[4-(3-methylbut-1-en-2-ylamino)-2-(2-methylpropanoylamino)butyl]-[2-(2-methylpropanoylamino)ethyl]amino]ethyl]propanamide (PubChem CID 129302741) has the molecular formula C25H49N5O3 and a molecular weight of 467.70 g/mol. Its IUPAC name is 2-methyl-N-[2-[[4-(3-methylbut-1-en-2-ylamino)-2-(2-methylpropanoylamino)butyl]-[2-(2-methylpropanoylamino)ethyl]amino]ethyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[2-[[4-(3-methylbut-1-en-2-ylamino)-2-(2-methylpropanoylamino)butyl]-[2-(2-methylpropanoylamino)ethyl]amino]ethyl]propanamide
PubChem CID129302741
Molecular FormulaC25H49N5O3
Molecular Weight467.70 g/mol
Exact Mass467.38
IUPAC Name2-methyl-N-[2-[[4-(3-methylbut-1-en-2-ylamino)-2-(2-methylpropanoylamino)butyl]-[2-(2-methylpropanoylamino)ethyl]amino]ethyl]propanamide
SMILESC=C(NCCC(CN(CCNC(=O)C(C)C)CCNC(=O)C(C)C)NC(=O)C(C)C)C(C)C
InChIInChI=1S/C25H49N5O3/c1-17(2)21(9)26-11-10-22(29-25(33)20(7)8)16-30(14-12-27-23(31)18(3)4)15-13-28-24(32)19(5)6/h17-20,22,26H,9-16H2,1-8H3,(H,27,31)(H,28,32)(H,29,33)
InChIKeyWHXUBUHXQFGMOJ-UHFFFAOYSA-N
XLogP2.12
TPSA102.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.70
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[[4-(3-methylbut-1-en-2-ylamino)-2-(2-methylpropanoylamino)butyl]-[2-(2-methylpropanoylamino)ethyl]amino]ethyl]propanamide?
The IUPAC name of 2-methyl-N-[2-[[4-(3-methylbut-1-en-2-ylamino)-2-(2-methylpropanoylamino)butyl]-[2-(2-methylpropanoylamino)ethyl]amino]ethyl]propanamide (CID 129302741) is 2-methyl-N-[2-[[4-(3-methylbut-1-en-2-ylamino)-2-(2-methylpropanoylamino)butyl]-[2-(2-methylpropanoylamino)ethyl]amino]ethyl]propanamide.
What is the SMILES notation for 2-methyl-N-[2-[[4-(3-methylbut-1-en-2-ylamino)-2-(2-methylpropanoylamino)butyl]-[2-(2-methylpropanoylamino)ethyl]amino]ethyl]propanamide?
The canonical SMILES for 2-methyl-N-[2-[[4-(3-methylbut-1-en-2-ylamino)-2-(2-methylpropanoylamino)butyl]-[2-(2-methylpropanoylamino)ethyl]amino]ethyl]propanamide is C=C(NCCC(CN(CCNC(=O)C(C)C)CCNC(=O)C(C)C)NC(=O)C(C)C)C(C)C.
What is the InChIKey of 2-methyl-N-[2-[[4-(3-methylbut-1-en-2-ylamino)-2-(2-methylpropanoylamino)butyl]-[2-(2-methylpropanoylamino)ethyl]amino]ethyl]propanamide?
The InChIKey is WHXUBUHXQFGMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49N5O3/c1-17(2)21(9)26-11-10-22(29-25(33)20(7)8)16-30(14-12-27-23(31)18(3)4)15-13-28-24(32)19(5)6/h17-20,22,26H,9-16H2,1-8H3,(H,27,31)(H,28,32)(H,29,33).
What are the key properties of 2-methyl-N-[2-[[4-(3-methylbut-1-en-2-ylamino)-2-(2-methylpropanoylamino)butyl]-[2-(2-methylpropanoylamino)ethyl]amino]ethyl]propanamide?
2-methyl-N-[2-[[4-(3-methylbut-1-en-2-ylamino)-2-(2-methylpropanoylamino)butyl]-[2-(2-methylpropanoylamino)ethyl]amino]ethyl]propanamide has a molecular weight of 467.70 g/mol, XLogP of 2.12, 17 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[[4-(3-methylbut-1-en-2-ylamino)-2-(2-methylpropanoylamino)butyl]-[2-(2-methylpropanoylamino)ethyl]amino]ethyl]propanamide is sourced from PubChem (CID 129302741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).