benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-(3-phenylpropyl)tetrazol-1-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate

C31H42N6O4 — CID 20791280

About benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-(3-phenylpropyl)tetrazol-1-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-(3-phenylpropyl)tetrazol-1-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate (PubChem CID 20791280) has the molecular formula C31H42N6O4 and a molecular weight of 562.72 g/mol. Its IUPAC name is benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-(3-phenylpropyl)tetrazol-1-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-(3-phenylpropyl)tetrazol-1-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate
• PubChem CID: 20791280
• Molecular Formula: C31H42N6O4
• Molecular Weight: 562.72 g/mol
• Exact Mass: 562.33
• IUPAC Name: benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-(3-phenylpropyl)tetrazol-1-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)Cn1nnnc1CCCc1ccccc1
• InChI: InChI=1S/C31H42N6O4/c1-22(2)18-26(28(38)20-37-29(34-35-36-37)17-11-16-24-12-7-5-8-13-24)32-30(39)27(19-23(3)4)33-31(40)41-21-25-14-9-6-10-15-25/h5-10,12-15,22-23,26-27H,11,16-21H2,1-4H3,(H,32,39)(H,33,40)/t26-,27-/m0/s1
• InChIKey: BBIISWQVADGYLA-SVBPBHIXSA-N
• XLogP: 4.29
• TPSA: 128.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.72
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-(3-phenylpropyl)tetrazol-1-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-(3-phenylpropyl)tetrazol-1-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate (CID 20791280) is benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-(3-phenylpropyl)tetrazol-1-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-(3-phenylpropyl)tetrazol-1-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-(3-phenylpropyl)tetrazol-1-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)Cn1nnnc1CCCc1ccccc1.

What is the InChIKey of benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-(3-phenylpropyl)tetrazol-1-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate?

The InChIKey is BBIISWQVADGYLA-SVBPBHIXSA-N. The full InChI is InChI=1S/C31H42N6O4/c1-22(2)18-26(28(38)20-37-29(34-35-36-37)17-11-16-24-12-7-5-8-13-24)32-30(39)27(19-23(3)4)33-31(40)41-21-25-14-9-6-10-15-25/h5-10,12-15,22-23,26-27H,11,16-21H2,1-4H3,(H,32,39)(H,33,40)/t26-,27-/m0/s1.

What are the key properties of benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-(3-phenylpropyl)tetrazol-1-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate?

benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-(3-phenylpropyl)tetrazol-1-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate has a molecular weight of 562.72 g/mol, XLogP of 4.29, 16 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-[[(3S)-5-methyl-2-oxo-1-[5-(3-phenylpropyl)tetrazol-1-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 20791280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).