2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethyl N-(4-acetamidobutyl)carbamate

C23H36N8O5 — CID 23730340

About 2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethyl N-(4-acetamidobutyl)carbamate

2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethyl N-(4-acetamidobutyl)carbamate (PubChem CID 23730340) has the molecular formula C23H36N8O5 and a molecular weight of 504.59 g/mol. Its IUPAC name is 2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethyl N-(4-acetamidobutyl)carbamate.

Molecular Properties

• Compound Name: 2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethyl N-(4-acetamidobutyl)carbamate
• PubChem CID: 23730340
• Molecular Formula: C23H36N8O5
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.28
• IUPAC Name: 2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethyl N-(4-acetamidobutyl)carbamate
• SMILES: CC(=O)NCCCCNC(=O)OCCn1nnnc1[C@@H](COCc1ccccc1)NC(=O)C(C)(C)N
• InChI: InChI=1S/C23H36N8O5/c1-17(32)25-11-7-8-12-26-22(34)36-14-13-31-20(28-29-30-31)19(27-21(33)23(2,3)24)16-35-15-18-9-5-4-6-10-18/h4-6,9-10,19H,7-8,11-16,24H2,1-3H3,(H,25,32)(H,26,34)(H,27,33)/t19-/m1/s1
• InChIKey: OBOLPKMJYZNIHK-LJQANCHMSA-N
• XLogP: 0.43
• TPSA: 175.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethyl N-(4-acetamidobutyl)carbamate?

The IUPAC name of 2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethyl N-(4-acetamidobutyl)carbamate (CID 23730340) is 2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethyl N-(4-acetamidobutyl)carbamate.

What is the SMILES notation for 2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethyl N-(4-acetamidobutyl)carbamate?

The canonical SMILES for 2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethyl N-(4-acetamidobutyl)carbamate is CC(=O)NCCCCNC(=O)OCCn1nnnc1[C@@H](COCc1ccccc1)NC(=O)C(C)(C)N.

What is the InChIKey of 2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethyl N-(4-acetamidobutyl)carbamate?

The InChIKey is OBOLPKMJYZNIHK-LJQANCHMSA-N. The full InChI is InChI=1S/C23H36N8O5/c1-17(32)25-11-7-8-12-26-22(34)36-14-13-31-20(28-29-30-31)19(27-21(33)23(2,3)24)16-35-15-18-9-5-4-6-10-18/h4-6,9-10,19H,7-8,11-16,24H2,1-3H3,(H,25,32)(H,26,34)(H,27,33)/t19-/m1/s1.

What are the key properties of 2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethyl N-(4-acetamidobutyl)carbamate?

2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethyl N-(4-acetamidobutyl)carbamate has a molecular weight of 504.59 g/mol, XLogP of 0.43, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethyl N-(4-acetamidobutyl)carbamate is sourced from PubChem (CID 23730340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).