(2S,4S)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid

C30H43N5O4 — CID 54438683

About (2S,4S)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid

(2S,4S)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid (PubChem CID 54438683) has the molecular formula C30H43N5O4 and a molecular weight of 537.71 g/mol. Its IUPAC name is (2S,4S)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 54438683
• Molecular Formula: C30H43N5O4
• Molecular Weight: 537.71 g/mol
• Exact Mass: 537.33
• IUPAC Name: (2S,4S)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCN(C)C)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)C(C(=O)O)[C@@H]1CCc1ccncn1
• InChI: InChI=1S/C30H43N5O4/c1-4-5-15-34(16-6-14-33(2)3)28(36)20-35-19-25(22-7-10-27-23(18-22)12-17-39-27)29(30(37)38)26(35)9-8-24-11-13-31-21-32-24/h7,10-11,13,18,21,25-26,29H,4-6,8-9,12,14-17,19-20H2,1-3H3,(H,37,38)/t25-,26+,29?/m1/s1
• InChIKey: WMNURJSSPZIUJU-SSDKUHEVSA-N
• XLogP: 3.09
• TPSA: 99.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.71
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (2S,4S)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid (CID 54438683) is (2S,4S)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (2S,4S)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for (2S,4S)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid is CCCCN(CCCN(C)C)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)C(C(=O)O)[C@@H]1CCc1ccncn1.

What is the InChIKey of (2S,4S)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid?

The InChIKey is WMNURJSSPZIUJU-SSDKUHEVSA-N. The full InChI is InChI=1S/C30H43N5O4/c1-4-5-15-34(16-6-14-33(2)3)28(36)20-35-19-25(22-7-10-27-23(18-22)12-17-39-27)29(30(37)38)26(35)9-8-24-11-13-31-21-32-24/h7,10-11,13,18,21,25-26,29H,4-6,8-9,12,14-17,19-20H2,1-3H3,(H,37,38)/t25-,26+,29?/m1/s1.

What are the key properties of (2S,4S)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid?

(2S,4S)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 537.71 g/mol, XLogP of 3.09, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54438683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).