3-[4-[cyclopropyl(methyl)carbamoyl]phenoxy]-N-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide

C30H34N4O5 — CID 123212836

IUPAC3-[4-[cyclopropyl(methyl)carbamoyl]phenoxy]-N-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
SMILESCN(C(=O)c1ccc(Oc2cc(C(=O)NC3CC(=O)N(C4CC4)C3)ccc2CN2CCCC2=O)cc1)C1CC1
InChIInChI=1S/C30H34N4O5/c1-32(23-8-9-23)30(38)19-6-12-25(13-7-19)39-26-15-20(4-5-21(26)17-33-14-2-3-27(33)35)29(37)31-22-16-28(36)34(18-22)24-10-11-24/h4-7,12-13,15,22-24H,2-3,8-11,14,16-18H2,1H3,(H,31,37)
InChIKeyKEHRRZUPGYUPSE-UHFFFAOYSA-N
MW530.63 g/mol
LogP3.33
Rot. Bonds9

About 3-[4-[cyclopropyl(methyl)carbamoyl]phenoxy]-N-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide

3-[4-[cyclopropyl(methyl)carbamoyl]phenoxy]-N-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide (PubChem CID 123212836) has the molecular formula C30H34N4O5 and a molecular weight of 530.63 g/mol. Its IUPAC name is 3-[4-[cyclopropyl(methyl)carbamoyl]phenoxy]-N-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide.

Molecular Properties

Compound Name3-[4-[cyclopropyl(methyl)carbamoyl]phenoxy]-N-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
PubChem CID123212836
Molecular FormulaC30H34N4O5
Molecular Weight530.63 g/mol
Exact Mass530.25
IUPAC Name3-[4-[cyclopropyl(methyl)carbamoyl]phenoxy]-N-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
SMILESCN(C(=O)c1ccc(Oc2cc(C(=O)NC3CC(=O)N(C4CC4)C3)ccc2CN2CCCC2=O)cc1)C1CC1
InChIInChI=1S/C30H34N4O5/c1-32(23-8-9-23)30(38)19-6-12-25(13-7-19)39-26-15-20(4-5-21(26)17-33-14-2-3-27(33)35)29(37)31-22-16-28(36)34(18-22)24-10-11-24/h4-7,12-13,15,22-24H,2-3,8-11,14,16-18H2,1H3,(H,31,37)
InChIKeyKEHRRZUPGYUPSE-UHFFFAOYSA-N
XLogP3.33
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.63
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[cyclopropyl(methyl)carbamoyl]phenoxy]-N-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide?
The IUPAC name of 3-[4-[cyclopropyl(methyl)carbamoyl]phenoxy]-N-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide (CID 123212836) is 3-[4-[cyclopropyl(methyl)carbamoyl]phenoxy]-N-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide.
What is the SMILES notation for 3-[4-[cyclopropyl(methyl)carbamoyl]phenoxy]-N-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide?
The canonical SMILES for 3-[4-[cyclopropyl(methyl)carbamoyl]phenoxy]-N-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide is CN(C(=O)c1ccc(Oc2cc(C(=O)NC3CC(=O)N(C4CC4)C3)ccc2CN2CCCC2=O)cc1)C1CC1.
What is the InChIKey of 3-[4-[cyclopropyl(methyl)carbamoyl]phenoxy]-N-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide?
The InChIKey is KEHRRZUPGYUPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O5/c1-32(23-8-9-23)30(38)19-6-12-25(13-7-19)39-26-15-20(4-5-21(26)17-33-14-2-3-27(33)35)29(37)31-22-16-28(36)34(18-22)24-10-11-24/h4-7,12-13,15,22-24H,2-3,8-11,14,16-18H2,1H3,(H,31,37).
What are the key properties of 3-[4-[cyclopropyl(methyl)carbamoyl]phenoxy]-N-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide?
3-[4-[cyclopropyl(methyl)carbamoyl]phenoxy]-N-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide has a molecular weight of 530.63 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[cyclopropyl(methyl)carbamoyl]phenoxy]-N-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide is sourced from PubChem (CID 123212836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).