3-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(quinolin-4-ylmethylamino)butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide

C33H37N5O3 — CID 10076288

About 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(quinolin-4-ylmethylamino)butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide

3-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(quinolin-4-ylmethylamino)butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide (PubChem CID 10076288) has the molecular formula C33H37N5O3 and a molecular weight of 551.69 g/mol. Its IUPAC name is 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(quinolin-4-ylmethylamino)butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide.

Molecular Properties

• Compound Name: 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(quinolin-4-ylmethylamino)butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
• PubChem CID: 10076288
• Molecular Formula: C33H37N5O3
• Molecular Weight: 551.69 g/mol
• Exact Mass: 551.29
• IUPAC Name: 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(quinolin-4-ylmethylamino)butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
• SMILES: CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2ccnc3ccccc23)cc(N2CCCC2=O)c1
• InChI: InChI=1S/C33H37N5O3/c1-2-35-26-18-25(19-27(20-26)38-16-8-13-32(38)40)33(41)37-30(17-23-9-4-3-5-10-23)31(39)22-34-21-24-14-15-36-29-12-7-6-11-28(24)29/h3-7,9-12,14-15,18-20,30-31,34-35,39H,2,8,13,16-17,21-22H2,1H3,(H,37,41)/t30-,31+/m0/s1
• InChIKey: QWIPCSCQSMLYGL-IOWSJCHKSA-N
• XLogP: 4.29
• TPSA: 106.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.69
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(quinolin-4-ylmethylamino)butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide?

The IUPAC name of 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(quinolin-4-ylmethylamino)butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide (CID 10076288) is 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(quinolin-4-ylmethylamino)butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide.

What is the SMILES notation for 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(quinolin-4-ylmethylamino)butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide?

The canonical SMILES for 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(quinolin-4-ylmethylamino)butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide is CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2ccnc3ccccc23)cc(N2CCCC2=O)c1.

What is the InChIKey of 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(quinolin-4-ylmethylamino)butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide?

The InChIKey is QWIPCSCQSMLYGL-IOWSJCHKSA-N. The full InChI is InChI=1S/C33H37N5O3/c1-2-35-26-18-25(19-27(20-26)38-16-8-13-32(38)40)33(41)37-30(17-23-9-4-3-5-10-23)31(39)22-34-21-24-14-15-36-29-12-7-6-11-28(24)29/h3-7,9-12,14-15,18-20,30-31,34-35,39H,2,8,13,16-17,21-22H2,1H3,(H,37,41)/t30-,31+/m0/s1.

What are the key properties of 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(quinolin-4-ylmethylamino)butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide?

3-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(quinolin-4-ylmethylamino)butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide has a molecular weight of 551.69 g/mol, XLogP of 4.29, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(quinolin-4-ylmethylamino)butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 10076288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).