(5S)-3-[3-(dimethylamino)propyl]-5-[1-[(2R)-2-methylbutanoyl]piperidin-4-yl]-5-[(2-methylphenyl)methyl]imidazolidine-2,4-dione

C26H40N4O3 — CID 42435568

IUPAC(5S)-3-[3-(dimethylamino)propyl]-5-[1-[(2R)-2-methylbutanoyl]piperidin-4-yl]-5-[(2-methylphenyl)methyl]imidazolidine-2,4-dione
SMILESCC[C@@H](C)C(=O)N1CCC([C@]2(Cc3ccccc3C)NC(=O)N(CCCN(C)C)C2=O)CC1
InChIInChI=1S/C26H40N4O3/c1-6-19(2)23(31)29-16-12-22(13-17-29)26(18-21-11-8-7-10-20(21)3)24(32)30(25(33)27-26)15-9-14-28(4)5/h7-8,10-11,19,22H,6,9,12-18H2,1-5H3,(H,27,33)/t19-,26+/m1/s1
InChIKeyDYNCDUCMAZGJJM-BCHFMIIMSA-N
MW456.63 g/mol
LogP3.06
Rot. Bonds9

About (5S)-3-[3-(dimethylamino)propyl]-5-[1-[(2R)-2-methylbutanoyl]piperidin-4-yl]-5-[(2-methylphenyl)methyl]imidazolidine-2,4-dione

(5S)-3-[3-(dimethylamino)propyl]-5-[1-[(2R)-2-methylbutanoyl]piperidin-4-yl]-5-[(2-methylphenyl)methyl]imidazolidine-2,4-dione (PubChem CID 42435568) has the molecular formula C26H40N4O3 and a molecular weight of 456.63 g/mol. Its IUPAC name is (5S)-3-[3-(dimethylamino)propyl]-5-[1-[(2R)-2-methylbutanoyl]piperidin-4-yl]-5-[(2-methylphenyl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-[3-(dimethylamino)propyl]-5-[1-[(2R)-2-methylbutanoyl]piperidin-4-yl]-5-[(2-methylphenyl)methyl]imidazolidine-2,4-dione
PubChem CID42435568
Molecular FormulaC26H40N4O3
Molecular Weight456.63 g/mol
Exact Mass456.31
IUPAC Name(5S)-3-[3-(dimethylamino)propyl]-5-[1-[(2R)-2-methylbutanoyl]piperidin-4-yl]-5-[(2-methylphenyl)methyl]imidazolidine-2,4-dione
SMILESCC[C@@H](C)C(=O)N1CCC([C@]2(Cc3ccccc3C)NC(=O)N(CCCN(C)C)C2=O)CC1
InChIInChI=1S/C26H40N4O3/c1-6-19(2)23(31)29-16-12-22(13-17-29)26(18-21-11-8-7-10-20(21)3)24(32)30(25(33)27-26)15-9-14-28(4)5/h7-8,10-11,19,22H,6,9,12-18H2,1-5H3,(H,27,33)/t19-,26+/m1/s1
InChIKeyDYNCDUCMAZGJJM-BCHFMIIMSA-N
XLogP3.06
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.63
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-[3-(dimethylamino)propyl]-5-[1-[(2R)-2-methylbutanoyl]piperidin-4-yl]-5-[(2-methylphenyl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-3-[3-(dimethylamino)propyl]-5-[1-[(2R)-2-methylbutanoyl]piperidin-4-yl]-5-[(2-methylphenyl)methyl]imidazolidine-2,4-dione (CID 42435568) is (5S)-3-[3-(dimethylamino)propyl]-5-[1-[(2R)-2-methylbutanoyl]piperidin-4-yl]-5-[(2-methylphenyl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-[3-(dimethylamino)propyl]-5-[1-[(2R)-2-methylbutanoyl]piperidin-4-yl]-5-[(2-methylphenyl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-[3-(dimethylamino)propyl]-5-[1-[(2R)-2-methylbutanoyl]piperidin-4-yl]-5-[(2-methylphenyl)methyl]imidazolidine-2,4-dione is CC[C@@H](C)C(=O)N1CCC([C@]2(Cc3ccccc3C)NC(=O)N(CCCN(C)C)C2=O)CC1.
What is the InChIKey of (5S)-3-[3-(dimethylamino)propyl]-5-[1-[(2R)-2-methylbutanoyl]piperidin-4-yl]-5-[(2-methylphenyl)methyl]imidazolidine-2,4-dione?
The InChIKey is DYNCDUCMAZGJJM-BCHFMIIMSA-N. The full InChI is InChI=1S/C26H40N4O3/c1-6-19(2)23(31)29-16-12-22(13-17-29)26(18-21-11-8-7-10-20(21)3)24(32)30(25(33)27-26)15-9-14-28(4)5/h7-8,10-11,19,22H,6,9,12-18H2,1-5H3,(H,27,33)/t19-,26+/m1/s1.
What are the key properties of (5S)-3-[3-(dimethylamino)propyl]-5-[1-[(2R)-2-methylbutanoyl]piperidin-4-yl]-5-[(2-methylphenyl)methyl]imidazolidine-2,4-dione?
(5S)-3-[3-(dimethylamino)propyl]-5-[1-[(2R)-2-methylbutanoyl]piperidin-4-yl]-5-[(2-methylphenyl)methyl]imidazolidine-2,4-dione has a molecular weight of 456.63 g/mol, XLogP of 3.06, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[3-(dimethylamino)propyl]-5-[1-[(2R)-2-methylbutanoyl]piperidin-4-yl]-5-[(2-methylphenyl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 42435568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).