benzyl N-[(2S)-1-[(2S)-2-[[(2S)-3,4-dioxo-2-propylheptyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate

C29H43N3O6 — CID 57170344

About benzyl N-[(2S)-1-[(2S)-2-[[(2S)-3,4-dioxo-2-propylheptyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[(2S)-2-[[(2S)-3,4-dioxo-2-propylheptyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 57170344) has the molecular formula C29H43N3O6 and a molecular weight of 529.68 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(2S)-2-[[(2S)-3,4-dioxo-2-propylheptyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[(2S)-2-[[(2S)-3,4-dioxo-2-propylheptyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 57170344
• Molecular Formula: C29H43N3O6
• Molecular Weight: 529.68 g/mol
• Exact Mass: 529.32
• IUPAC Name: benzyl N-[(2S)-1-[(2S)-2-[[(2S)-3,4-dioxo-2-propylheptyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCCC(=O)C(=O)[C@@H](CCC)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C29H43N3O6/c1-5-11-22(26(34)25(33)12-6-2)18-30-27(35)24-15-10-16-32(24)28(36)23(17-20(3)4)31-29(37)38-19-21-13-8-7-9-14-21/h7-9,13-14,20,22-24H,5-6,10-12,15-19H2,1-4H3,(H,30,35)(H,31,37)/t22-,23-,24-/m0/s1
• InChIKey: OXLBAIZWCUPIJA-HJOGWXRNSA-N
• XLogP: 3.79
• TPSA: 121.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.68
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(2S)-2-[[(2S)-3,4-dioxo-2-propylheptyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[(2S)-2-[[(2S)-3,4-dioxo-2-propylheptyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate (CID 57170344) is benzyl N-[(2S)-1-[(2S)-2-[[(2S)-3,4-dioxo-2-propylheptyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[(2S)-2-[[(2S)-3,4-dioxo-2-propylheptyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[(2S)-2-[[(2S)-3,4-dioxo-2-propylheptyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate is CCCC(=O)C(=O)[C@@H](CCC)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(2S)-1-[(2S)-2-[[(2S)-3,4-dioxo-2-propylheptyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is OXLBAIZWCUPIJA-HJOGWXRNSA-N. The full InChI is InChI=1S/C29H43N3O6/c1-5-11-22(26(34)25(33)12-6-2)18-30-27(35)24-15-10-16-32(24)28(36)23(17-20(3)4)31-29(37)38-19-21-13-8-7-9-14-21/h7-9,13-14,20,22-24H,5-6,10-12,15-19H2,1-4H3,(H,30,35)(H,31,37)/t22-,23-,24-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[(2S)-2-[[(2S)-3,4-dioxo-2-propylheptyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?

benzyl N-[(2S)-1-[(2S)-2-[[(2S)-3,4-dioxo-2-propylheptyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 529.68 g/mol, XLogP of 3.79, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[(2S)-2-[[(2S)-3,4-dioxo-2-propylheptyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 57170344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).