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

C30H46N4O5 — CID 54438230

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

(2S,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(4,4-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 54438230) has the molecular formula C30H46N4O5 and a molecular weight of 542.72 g/mol. Its IUPAC name is (2S,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(4,4-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(4,4-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 54438230
• Molecular Formula: C30H46N4O5
• Molecular Weight: 542.72 g/mol
• Exact Mass: 542.35
• IUPAC Name: (2S,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(4,4-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCN)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)C(C(=O)O)[C@@H]1CCN1CC(C)(C)CC1=O
• InChI: InChI=1S/C30H46N4O5/c1-4-5-12-32(13-6-11-31)27(36)19-34-18-23(21-7-8-25-22(16-21)10-15-39-25)28(29(37)38)24(34)9-14-33-20-30(2,3)17-26(33)35/h7-8,16,23-24,28H,4-6,9-15,17-20,31H2,1-3H3,(H,37,38)/t23-,24+,28?/m1/s1
• InChIKey: WMFRPWYMTDKCAS-TYZCMFQESA-N
• XLogP: 2.72
• TPSA: 116.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.72
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(4,4-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid (CID 54438230) is (2S,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(4,4-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (2S,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(4,4-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid is CCCCN(CCCN)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)C(C(=O)O)[C@@H]1CCN1CC(C)(C)CC1=O.

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

The InChIKey is WMFRPWYMTDKCAS-TYZCMFQESA-N. The full InChI is InChI=1S/C30H46N4O5/c1-4-5-12-32(13-6-11-31)27(36)19-34-18-23(21-7-8-25-22(16-21)10-15-39-25)28(29(37)38)24(34)9-14-33-20-30(2,3)17-26(33)35/h7-8,16,23-24,28H,4-6,9-15,17-20,31H2,1-3H3,(H,37,38)/t23-,24+,28?/m1/s1.

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

(2S,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(4,4-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 542.72 g/mol, XLogP of 2.72, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(4,4-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54438230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).