(5S)-1,3-bis[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione

C33H38N4O4 — CID 97353969

IUPAC(5S)-1,3-bis[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
SMILESCc1cc(C(=O)CN2C(=O)[C@H](CCc3ccccc3)N(CC(=O)c3cc(C)n(C4CC4)c3C)C2=O)c(C)n1C1CC1
InChIInChI=1S/C33H38N4O4/c1-20-16-27(22(3)36(20)25-11-12-25)30(38)18-34-29(15-10-24-8-6-5-7-9-24)32(40)35(33(34)41)19-31(39)28-17-21(2)37(23(28)4)26-13-14-26/h5-9,16-17,25-26,29H,10-15,18-19H2,1-4H3/t29-/m0/s1
InChIKeyXUIUCXQUWXJVHH-LJAQVGFWSA-N
MW554.69 g/mol
LogP5.52
Rot. Bonds11

About (5S)-1,3-bis[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione

(5S)-1,3-bis[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione (PubChem CID 97353969) has the molecular formula C33H38N4O4 and a molecular weight of 554.69 g/mol. Its IUPAC name is (5S)-1,3-bis[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-1,3-bis[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
PubChem CID97353969
Molecular FormulaC33H38N4O4
Molecular Weight554.69 g/mol
Exact Mass554.29
IUPAC Name(5S)-1,3-bis[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
SMILESCc1cc(C(=O)CN2C(=O)[C@H](CCc3ccccc3)N(CC(=O)c3cc(C)n(C4CC4)c3C)C2=O)c(C)n1C1CC1
InChIInChI=1S/C33H38N4O4/c1-20-16-27(22(3)36(20)25-11-12-25)30(38)18-34-29(15-10-24-8-6-5-7-9-24)32(40)35(33(34)41)19-31(39)28-17-21(2)37(23(28)4)26-13-14-26/h5-9,16-17,25-26,29H,10-15,18-19H2,1-4H3/t29-/m0/s1
InChIKeyXUIUCXQUWXJVHH-LJAQVGFWSA-N
XLogP5.52
TPSA84.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.69
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-1,3-bis[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione?
The IUPAC name of (5S)-1,3-bis[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione (CID 97353969) is (5S)-1,3-bis[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-1,3-bis[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione?
The canonical SMILES for (5S)-1,3-bis[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione is Cc1cc(C(=O)CN2C(=O)[C@H](CCc3ccccc3)N(CC(=O)c3cc(C)n(C4CC4)c3C)C2=O)c(C)n1C1CC1.
What is the InChIKey of (5S)-1,3-bis[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione?
The InChIKey is XUIUCXQUWXJVHH-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H38N4O4/c1-20-16-27(22(3)36(20)25-11-12-25)30(38)18-34-29(15-10-24-8-6-5-7-9-24)32(40)35(33(34)41)19-31(39)28-17-21(2)37(23(28)4)26-13-14-26/h5-9,16-17,25-26,29H,10-15,18-19H2,1-4H3/t29-/m0/s1.
What are the key properties of (5S)-1,3-bis[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione?
(5S)-1,3-bis[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione has a molecular weight of 554.69 g/mol, XLogP of 5.52, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1,3-bis[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 97353969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).