(2S,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxo-3H-indol-1-yl)ethyl]pyrrolidine-3-carboxylic acid

C36H42N4O5 — CID 54036566

About (2S,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxo-3H-indol-1-yl)ethyl]pyrrolidine-3-carboxylic acid

(2S,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxo-3H-indol-1-yl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 54036566) has the molecular formula C36H42N4O5 and a molecular weight of 610.76 g/mol. Its IUPAC name is (2S,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxo-3H-indol-1-yl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxo-3H-indol-1-yl)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 54036566
• Molecular Formula: C36H42N4O5
• Molecular Weight: 610.76 g/mol
• Exact Mass: 610.32
• IUPAC Name: (2S,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxo-3H-indol-1-yl)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)C(C(=O)O)[C@@H]1CCN1C(=O)Cc2ccccc21)c1cccc(CN)c1
• InChI: InChI=1S/C36H42N4O5/c1-2-3-15-39(28-9-6-7-24(18-28)21-37)34(42)23-38-22-29(25-11-12-32-27(19-25)14-17-45-32)35(36(43)44)31(38)13-16-40-30-10-5-4-8-26(30)20-33(40)41/h4-12,18-19,29,31,35H,2-3,13-17,20-23,37H2,1H3,(H,43,44)/t29-,31+,35?/m1/s1
• InChIKey: LJJJAEATXHYEPT-MDGCXGEBSA-N
• XLogP: 4.36
• TPSA: 116.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.76
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxo-3H-indol-1-yl)ethyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (2S,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxo-3H-indol-1-yl)ethyl]pyrrolidine-3-carboxylic acid (CID 54036566) is (2S,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxo-3H-indol-1-yl)ethyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (2S,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxo-3H-indol-1-yl)ethyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (2S,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxo-3H-indol-1-yl)ethyl]pyrrolidine-3-carboxylic acid is CCCCN(C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)C(C(=O)O)[C@@H]1CCN1C(=O)Cc2ccccc21)c1cccc(CN)c1.

What is the InChIKey of (2S,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxo-3H-indol-1-yl)ethyl]pyrrolidine-3-carboxylic acid?

The InChIKey is LJJJAEATXHYEPT-MDGCXGEBSA-N. The full InChI is InChI=1S/C36H42N4O5/c1-2-3-15-39(28-9-6-7-24(18-28)21-37)34(42)23-38-22-29(25-11-12-32-27(19-25)14-17-45-32)35(36(43)44)31(38)13-16-40-30-10-5-4-8-26(30)20-33(40)41/h4-12,18-19,29,31,35H,2-3,13-17,20-23,37H2,1H3,(H,43,44)/t29-,31+,35?/m1/s1.

What are the key properties of (2S,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxo-3H-indol-1-yl)ethyl]pyrrolidine-3-carboxylic acid?

(2S,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxo-3H-indol-1-yl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 610.76 g/mol, XLogP of 4.36, 12 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-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxo-3H-indol-1-yl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54036566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).