1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-[[2-(3-amino-3-oxopropyl)benzoyl]amino]hexanedioate

C37H39N3O7 — CID 57152663

About 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-[[2-(3-amino-3-oxopropyl)benzoyl]amino]hexanedioate

1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-[[2-(3-amino-3-oxopropyl)benzoyl]amino]hexanedioate (PubChem CID 57152663) has the molecular formula C37H39N3O7 and a molecular weight of 637.73 g/mol. Its IUPAC name is 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-[[2-(3-amino-3-oxopropyl)benzoyl]amino]hexanedioate.

Molecular Properties

• Compound Name: 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-[[2-(3-amino-3-oxopropyl)benzoyl]amino]hexanedioate
• PubChem CID: 57152663
• Molecular Formula: C37H39N3O7
• Molecular Weight: 637.73 g/mol
• Exact Mass: 637.28
• IUPAC Name: 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-[[2-(3-amino-3-oxopropyl)benzoyl]amino]hexanedioate
• SMILES: NC(=O)CCc1ccccc1C(=O)N[C@@H](CCCC(=O)OCc1ccccc1)C(=O)O[C@H](CC(N)=O)Cc1ccc2ccccc2c1
• InChI: InChI=1S/C37H39N3O7/c38-33(41)20-19-28-12-6-7-14-31(28)36(44)40-32(15-8-16-35(43)46-24-25-9-2-1-3-10-25)37(45)47-30(23-34(39)42)22-26-17-18-27-11-4-5-13-29(27)21-26/h1-7,9-14,17-18,21,30,32H,8,15-16,19-20,22-24H2,(H2,38,41)(H2,39,42)(H,40,44)/t30-,32-/m0/s1
• InChIKey: ZIFGYPFSJLISDM-CDZUIXILSA-N
• XLogP: 4.30
• TPSA: 167.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.73
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-[[2-(3-amino-3-oxopropyl)benzoyl]amino]hexanedioate?

The IUPAC name of 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-[[2-(3-amino-3-oxopropyl)benzoyl]amino]hexanedioate (CID 57152663) is 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-[[2-(3-amino-3-oxopropyl)benzoyl]amino]hexanedioate.

What is the SMILES notation for 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-[[2-(3-amino-3-oxopropyl)benzoyl]amino]hexanedioate?

The canonical SMILES for 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-[[2-(3-amino-3-oxopropyl)benzoyl]amino]hexanedioate is NC(=O)CCc1ccccc1C(=O)N[C@@H](CCCC(=O)OCc1ccccc1)C(=O)O[C@H](CC(N)=O)Cc1ccc2ccccc2c1.

What is the InChIKey of 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-[[2-(3-amino-3-oxopropyl)benzoyl]amino]hexanedioate?

The InChIKey is ZIFGYPFSJLISDM-CDZUIXILSA-N. The full InChI is InChI=1S/C37H39N3O7/c38-33(41)20-19-28-12-6-7-14-31(28)36(44)40-32(15-8-16-35(43)46-24-25-9-2-1-3-10-25)37(45)47-30(23-34(39)42)22-26-17-18-27-11-4-5-13-29(27)21-26/h1-7,9-14,17-18,21,30,32H,8,15-16,19-20,22-24H2,(H2,38,41)(H2,39,42)(H,40,44)/t30-,32-/m0/s1.

What are the key properties of 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-[[2-(3-amino-3-oxopropyl)benzoyl]amino]hexanedioate?

1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-[[2-(3-amino-3-oxopropyl)benzoyl]amino]hexanedioate has a molecular weight of 637.73 g/mol, XLogP of 4.30, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-[[2-(3-amino-3-oxopropyl)benzoyl]amino]hexanedioate is sourced from PubChem (CID 57152663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).