(2S,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid

C30H40N4O5 — CID 54247771

About (2S,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid

(2S,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid (PubChem CID 54247771) has the molecular formula C30H40N4O5 and a molecular weight of 536.67 g/mol. Its IUPAC name is (2S,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid
• PubChem CID: 54247771
• Molecular Formula: C30H40N4O5
• Molecular Weight: 536.67 g/mol
• Exact Mass: 536.30
• IUPAC Name: (2S,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)C(C(=O)O)[C@@H]1CCN(CC)C(C)=O)c1cccnc1
• InChI: InChI=1S/C30H40N4O5/c1-4-6-14-34(24-8-7-13-31-18-24)28(36)20-33-19-25(22-9-10-27-23(17-22)12-16-39-27)29(30(37)38)26(33)11-15-32(5-2)21(3)35/h7-10,13,17-18,25-26,29H,4-6,11-12,14-16,19-20H2,1-3H3,(H,37,38)/t25-,26+,29?/m1/s1
• InChIKey: QUNDGOCHZJEQKB-SSDKUHEVSA-N
• XLogP: 3.58
• TPSA: 103.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.67
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid (CID 54247771) is (2S,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (2S,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid is CCCCN(C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)C(C(=O)O)[C@@H]1CCN(CC)C(C)=O)c1cccnc1.

What is the InChIKey of (2S,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid?

The InChIKey is QUNDGOCHZJEQKB-SSDKUHEVSA-N. The full InChI is InChI=1S/C30H40N4O5/c1-4-6-14-34(24-8-7-13-31-18-24)28(36)20-33-19-25(22-9-10-27-23(17-22)12-16-39-27)29(30(37)38)26(33)11-15-32(5-2)21(3)35/h7-10,13,17-18,25-26,29H,4-6,11-12,14-16,19-20H2,1-3H3,(H,37,38)/t25-,26+,29?/m1/s1.

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

(2S,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 536.67 g/mol, XLogP of 3.58, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54247771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).