4-phenyl-1-[(2S)-2-[(2S)-2-(pyrimidine-5-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one

C24H28N4O3 — CID 10002226

IUPAC4-phenyl-1-[(2S)-2-[(2S)-2-(pyrimidine-5-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one
SMILESO=C(c1cncnc1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
InChIInChI=1S/C24H28N4O3/c29-22(12-4-9-18-7-2-1-3-8-18)27-13-6-11-21(27)24(31)28-14-5-10-20(28)23(30)19-15-25-17-26-16-19/h1-3,7-8,15-17,20-21H,4-6,9-14H2/t20-,21-/m0/s1
InChIKeyLXBLZWILQQRSKM-SFTDATJTSA-N
MW420.51 g/mol
LogP2.66
Rot. Bonds7

About 4-phenyl-1-[(2S)-2-[(2S)-2-(pyrimidine-5-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one

4-phenyl-1-[(2S)-2-[(2S)-2-(pyrimidine-5-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one (PubChem CID 10002226) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 4-phenyl-1-[(2S)-2-[(2S)-2-(pyrimidine-5-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-phenyl-1-[(2S)-2-[(2S)-2-(pyrimidine-5-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one
PubChem CID10002226
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name4-phenyl-1-[(2S)-2-[(2S)-2-(pyrimidine-5-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one
SMILESO=C(c1cncnc1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
InChIInChI=1S/C24H28N4O3/c29-22(12-4-9-18-7-2-1-3-8-18)27-13-6-11-21(27)24(31)28-14-5-10-20(28)23(30)19-15-25-17-26-16-19/h1-3,7-8,15-17,20-21H,4-6,9-14H2/t20-,21-/m0/s1
InChIKeyLXBLZWILQQRSKM-SFTDATJTSA-N
XLogP2.66
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-[(2S)-2-[(2S)-2-(pyrimidine-5-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-phenyl-1-[(2S)-2-[(2S)-2-(pyrimidine-5-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one (CID 10002226) is 4-phenyl-1-[(2S)-2-[(2S)-2-(pyrimidine-5-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-phenyl-1-[(2S)-2-[(2S)-2-(pyrimidine-5-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-phenyl-1-[(2S)-2-[(2S)-2-(pyrimidine-5-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one is O=C(c1cncnc1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1.
What is the InChIKey of 4-phenyl-1-[(2S)-2-[(2S)-2-(pyrimidine-5-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one?
The InChIKey is LXBLZWILQQRSKM-SFTDATJTSA-N. The full InChI is InChI=1S/C24H28N4O3/c29-22(12-4-9-18-7-2-1-3-8-18)27-13-6-11-21(27)24(31)28-14-5-10-20(28)23(30)19-15-25-17-26-16-19/h1-3,7-8,15-17,20-21H,4-6,9-14H2/t20-,21-/m0/s1.
What are the key properties of 4-phenyl-1-[(2S)-2-[(2S)-2-(pyrimidine-5-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one?
4-phenyl-1-[(2S)-2-[(2S)-2-(pyrimidine-5-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one has a molecular weight of 420.51 g/mol, XLogP of 2.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-[(2S)-2-[(2S)-2-(pyrimidine-5-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 10002226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).