benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-(5-oxo-4-pentyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate

C27H40N4O6 — CID 10142579

About benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-(5-oxo-4-pentyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-(5-oxo-4-pentyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate (PubChem CID 10142579) has the molecular formula C27H40N4O6 and a molecular weight of 516.64 g/mol. Its IUPAC name is benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-(5-oxo-4-pentyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-(5-oxo-4-pentyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
• PubChem CID: 10142579
• Molecular Formula: C27H40N4O6
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.29
• IUPAC Name: benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-(5-oxo-4-pentyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
• SMILES: CCCCCn1nc(C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)oc1=O
• InChI: InChI=1S/C27H40N4O6/c1-6-7-11-14-31-27(35)37-25(30-31)23(32)21(15-18(2)3)28-24(33)22(16-19(4)5)29-26(34)36-17-20-12-9-8-10-13-20/h8-10,12-13,18-19,21-22H,6-7,11,14-17H2,1-5H3,(H,28,33)(H,29,34)/t21-,22-/m0/s1
• InChIKey: MTLGQDSZSYBMKK-VXKWHMMOSA-N
• XLogP: 4.08
• TPSA: 132.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-(5-oxo-4-pentyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-(5-oxo-4-pentyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate (CID 10142579) is benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-(5-oxo-4-pentyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-(5-oxo-4-pentyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-(5-oxo-4-pentyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate is CCCCCn1nc(C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)oc1=O.

What is the InChIKey of benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-(5-oxo-4-pentyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate?

The InChIKey is MTLGQDSZSYBMKK-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H40N4O6/c1-6-7-11-14-31-27(35)37-25(30-31)23(32)21(15-18(2)3)28-24(33)22(16-19(4)5)29-26(34)36-17-20-12-9-8-10-13-20/h8-10,12-13,18-19,21-22H,6-7,11,14-17H2,1-5H3,(H,28,33)(H,29,34)/t21-,22-/m0/s1.

What are the key properties of benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-(5-oxo-4-pentyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate?

benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-(5-oxo-4-pentyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate has a molecular weight of 516.64 g/mol, XLogP of 4.08, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-(5-oxo-4-pentyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 10142579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).