benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-(2-pyridin-3-ylethyl)tetrazol-1-yl]hex-4-en-3-yl]amino]-1-oxopentan-2-yl]carbamate

C29H37N7O4 — CID 163815812

About benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-(2-pyridin-3-ylethyl)tetrazol-1-yl]hex-4-en-3-yl]amino]-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-(2-pyridin-3-ylethyl)tetrazol-1-yl]hex-4-en-3-yl]amino]-1-oxopentan-2-yl]carbamate (PubChem CID 163815812) has the molecular formula C29H37N7O4 and a molecular weight of 547.66 g/mol. Its IUPAC name is benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-(2-pyridin-3-ylethyl)tetrazol-1-yl]hex-4-en-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-(2-pyridin-3-ylethyl)tetrazol-1-yl]hex-4-en-3-yl]amino]-1-oxopentan-2-yl]carbamate
• PubChem CID: 163815812
• Molecular Formula: C29H37N7O4
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.29
• IUPAC Name: benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-(2-pyridin-3-ylethyl)tetrazol-1-yl]hex-4-en-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)Cn1nnnc1CCc1cccnc1
• InChI: InChI=1S/C29H37N7O4/c1-20(2)15-24(26(37)18-36-27(33-34-35-36)13-12-22-11-8-14-30-17-22)31-28(38)25(16-21(3)4)32-29(39)40-19-23-9-6-5-7-10-23/h5-11,14-15,17,21,24-25H,12-13,16,18-19H2,1-4H3,(H,31,38)(H,32,39)/t24-,25-/m0/s1
• InChIKey: NRFSFQUGWODQAB-DQEYMECFSA-N
• XLogP: 3.21
• TPSA: 140.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-(2-pyridin-3-ylethyl)tetrazol-1-yl]hex-4-en-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-(2-pyridin-3-ylethyl)tetrazol-1-yl]hex-4-en-3-yl]amino]-1-oxopentan-2-yl]carbamate (CID 163815812) is benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-(2-pyridin-3-ylethyl)tetrazol-1-yl]hex-4-en-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-(2-pyridin-3-ylethyl)tetrazol-1-yl]hex-4-en-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-(2-pyridin-3-ylethyl)tetrazol-1-yl]hex-4-en-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)Cn1nnnc1CCc1cccnc1.

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

The InChIKey is NRFSFQUGWODQAB-DQEYMECFSA-N. The full InChI is InChI=1S/C29H37N7O4/c1-20(2)15-24(26(37)18-36-27(33-34-35-36)13-12-22-11-8-14-30-17-22)31-28(38)25(16-21(3)4)32-29(39)40-19-23-9-6-5-7-10-23/h5-11,14-15,17,21,24-25H,12-13,16,18-19H2,1-4H3,(H,31,38)(H,32,39)/t24-,25-/m0/s1.

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

benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-(2-pyridin-3-ylethyl)tetrazol-1-yl]hex-4-en-3-yl]amino]-1-oxopentan-2-yl]carbamate has a molecular weight of 547.66 g/mol, XLogP of 3.21, 14 rotatable bonds, 2 hydrogen bond donors, and 9 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-(2-pyridin-3-ylethyl)tetrazol-1-yl]hex-4-en-3-yl]amino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 163815812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).