N-methyl-N-(3-methylbutyl)-2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]propanamide

C28H52N4O3 — CID 138685889

IUPACN-methyl-N-(3-methylbutyl)-2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]propanamide
SMILESCC(C)CCN(C)C(=O)C(C)C1CCN(C(=O)C(CC(C)C)N2CCN[C@@H](CC(C)C)C2=O)CC1
InChIInChI=1S/C28H52N4O3/c1-19(2)9-13-30(8)26(33)22(7)23-10-14-31(15-11-23)28(35)25(18-21(5)6)32-16-12-29-24(27(32)34)17-20(3)4/h19-25,29H,9-18H2,1-8H3/t22?,24-,25?/m0/s1
InChIKeyFFDBKSATIZSLSA-JYNIAERNSA-N
MW492.75 g/mol
LogP3.63
Rot. Bonds11

About N-methyl-N-(3-methylbutyl)-2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]propanamide

N-methyl-N-(3-methylbutyl)-2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]propanamide (PubChem CID 138685889) has the molecular formula C28H52N4O3 and a molecular weight of 492.75 g/mol. Its IUPAC name is N-methyl-N-(3-methylbutyl)-2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]propanamide.

Molecular Properties

Compound NameN-methyl-N-(3-methylbutyl)-2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]propanamide
PubChem CID138685889
Molecular FormulaC28H52N4O3
Molecular Weight492.75 g/mol
Exact Mass492.40
IUPAC NameN-methyl-N-(3-methylbutyl)-2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]propanamide
SMILESCC(C)CCN(C)C(=O)C(C)C1CCN(C(=O)C(CC(C)C)N2CCN[C@@H](CC(C)C)C2=O)CC1
InChIInChI=1S/C28H52N4O3/c1-19(2)9-13-30(8)26(33)22(7)23-10-14-31(15-11-23)28(35)25(18-21(5)6)32-16-12-29-24(27(32)34)17-20(3)4/h19-25,29H,9-18H2,1-8H3/t22?,24-,25?/m0/s1
InChIKeyFFDBKSATIZSLSA-JYNIAERNSA-N
XLogP3.63
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.75
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(3-methylbutyl)-2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]propanamide?
The IUPAC name of N-methyl-N-(3-methylbutyl)-2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]propanamide (CID 138685889) is N-methyl-N-(3-methylbutyl)-2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]propanamide.
What is the SMILES notation for N-methyl-N-(3-methylbutyl)-2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]propanamide?
The canonical SMILES for N-methyl-N-(3-methylbutyl)-2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]propanamide is CC(C)CCN(C)C(=O)C(C)C1CCN(C(=O)C(CC(C)C)N2CCN[C@@H](CC(C)C)C2=O)CC1.
What is the InChIKey of N-methyl-N-(3-methylbutyl)-2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]propanamide?
The InChIKey is FFDBKSATIZSLSA-JYNIAERNSA-N. The full InChI is InChI=1S/C28H52N4O3/c1-19(2)9-13-30(8)26(33)22(7)23-10-14-31(15-11-23)28(35)25(18-21(5)6)32-16-12-29-24(27(32)34)17-20(3)4/h19-25,29H,9-18H2,1-8H3/t22?,24-,25?/m0/s1.
What are the key properties of N-methyl-N-(3-methylbutyl)-2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]propanamide?
N-methyl-N-(3-methylbutyl)-2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]propanamide has a molecular weight of 492.75 g/mol, XLogP of 3.63, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(3-methylbutyl)-2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]propanamide is sourced from PubChem (CID 138685889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).