(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide

C30H44N6O5 — CID 59366633

About (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide

(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide (PubChem CID 59366633) has the molecular formula C30H44N6O5 and a molecular weight of 568.72 g/mol. Its IUPAC name is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide
• PubChem CID: 59366633
• Molecular Formula: C30H44N6O5
• Molecular Weight: 568.72 g/mol
• Exact Mass: 568.34
• IUPAC Name: (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide
• SMILES: CCOc1cc2c(cc1CNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](N)CC(=O)N(CCN)CCN)OC(C)C2
• InChI: InChI=1S/C30H44N6O5/c1-3-40-26-16-22-15-20(2)41-27(22)17-23(26)19-34-30(39)25(10-9-21-7-5-4-6-8-21)35-29(38)24(33)18-28(37)36(13-11-31)14-12-32/h4-8,16-17,20,24-25H,3,9-15,18-19,31-33H2,1-2H3,(H,34,39)(H,35,38)/t20?,24-,25-/m0/s1
• InChIKey: DXQNYWUAYPRJPE-PTOFZMKOSA-N
• XLogP: 0.61
• TPSA: 175.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.72
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide?

The IUPAC name of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide (CID 59366633) is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide.

What is the SMILES notation for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide?

The canonical SMILES for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide is CCOc1cc2c(cc1CNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](N)CC(=O)N(CCN)CCN)OC(C)C2.

What is the InChIKey of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide?

The InChIKey is DXQNYWUAYPRJPE-PTOFZMKOSA-N. The full InChI is InChI=1S/C30H44N6O5/c1-3-40-26-16-22-15-20(2)41-27(22)17-23(26)19-34-30(39)25(10-9-21-7-5-4-6-8-21)35-29(38)24(33)18-28(37)36(13-11-31)14-12-32/h4-8,16-17,20,24-25H,3,9-15,18-19,31-33H2,1-2H3,(H,34,39)(H,35,38)/t20?,24-,25-/m0/s1.

What are the key properties of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide?

(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide has a molecular weight of 568.72 g/mol, XLogP of 0.61, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide is sourced from PubChem (CID 59366633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).