(2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid

C32H39N5O4 — CID 58849209

About (2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid

(2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid (PubChem CID 58849209) has the molecular formula C32H39N5O4 and a molecular weight of 557.70 g/mol. Its IUPAC name is (2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 58849209
• Molecular Formula: C32H39N5O4
• Molecular Weight: 557.70 g/mol
• Exact Mass: 557.30
• IUPAC Name: (2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1CCc1ncccn1)c1cccc(CN)c1
• InChI: InChI=1S/C32H39N5O4/c1-2-3-15-37(25-7-4-6-22(17-25)19-33)30(38)21-36-20-26(23-8-10-28-24(18-23)12-16-41-28)31(32(39)40)27(36)9-11-29-34-13-5-14-35-29/h4-8,10,13-14,17-18,26-27,31H,2-3,9,11-12,15-16,19-21,33H2,1H3,(H,39,40)/t26-,27+,31-/m1/s1
• InChIKey: RBMKARLYZHMQRT-FMVCKAMOSA-N
• XLogP: 3.80
• TPSA: 121.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.70
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid (CID 58849209) is (2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid is CCCCN(C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1CCc1ncccn1)c1cccc(CN)c1.

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

The InChIKey is RBMKARLYZHMQRT-FMVCKAMOSA-N. The full InChI is InChI=1S/C32H39N5O4/c1-2-3-15-37(25-7-4-6-22(17-25)19-33)30(38)21-36-20-26(23-8-10-28-24(18-23)12-16-41-28)31(32(39)40)27(36)9-11-29-34-13-5-14-35-29/h4-8,10,13-14,17-18,26-27,31H,2-3,9,11-12,15-16,19-21,33H2,1H3,(H,39,40)/t26-,27+,31-/m1/s1.

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

(2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 557.70 g/mol, XLogP of 3.80, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58849209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).