[2-[2-(2-ethoxyethoxy)ethoxy]-1-methoxyethyl] N-[(2S)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C29H45N3O9 — CID 139578357

About [2-[2-(2-ethoxyethoxy)ethoxy]-1-methoxyethyl] N-[(2S)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

[2-[2-(2-ethoxyethoxy)ethoxy]-1-methoxyethyl] N-[(2S)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 139578357) has the molecular formula C29H45N3O9 and a molecular weight of 579.69 g/mol. Its IUPAC name is [2-[2-(2-ethoxyethoxy)ethoxy]-1-methoxyethyl] N-[(2S)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: [2-[2-(2-ethoxyethoxy)ethoxy]-1-methoxyethyl] N-[(2S)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 139578357
• Molecular Formula: C29H45N3O9
• Molecular Weight: 579.69 g/mol
• Exact Mass: 579.32
• IUPAC Name: [2-[2-(2-ethoxyethoxy)ethoxy]-1-methoxyethyl] N-[(2S)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCOCCOCCOCC(OC)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C29H45N3O9/c1-5-38-13-14-39-15-16-40-19-25(37-4)41-29(36)32-24(17-20(2)3)27(34)31-23(18-21-9-7-6-8-10-21)26(33)28(35)30-22-11-12-22/h6-10,20,22-25H,5,11-19H2,1-4H3,(H,30,35)(H,31,34)(H,32,36)/t23-,24-,25?/m0/s1
• InChIKey: UUCWZXIQFSGVEN-JWDFLIAJSA-N
• XLogP: 1.74
• TPSA: 150.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.69
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-ethoxyethoxy)ethoxy]-1-methoxyethyl] N-[(2S)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of [2-[2-(2-ethoxyethoxy)ethoxy]-1-methoxyethyl] N-[(2S)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 139578357) is [2-[2-(2-ethoxyethoxy)ethoxy]-1-methoxyethyl] N-[(2S)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for [2-[2-(2-ethoxyethoxy)ethoxy]-1-methoxyethyl] N-[(2S)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for [2-[2-(2-ethoxyethoxy)ethoxy]-1-methoxyethyl] N-[(2S)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CCOCCOCCOCC(OC)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NC1CC1.

What is the InChIKey of [2-[2-(2-ethoxyethoxy)ethoxy]-1-methoxyethyl] N-[(2S)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is UUCWZXIQFSGVEN-JWDFLIAJSA-N. The full InChI is InChI=1S/C29H45N3O9/c1-5-38-13-14-39-15-16-40-19-25(37-4)41-29(36)32-24(17-20(2)3)27(34)31-23(18-21-9-7-6-8-10-21)26(33)28(35)30-22-11-12-22/h6-10,20,22-25H,5,11-19H2,1-4H3,(H,30,35)(H,31,34)(H,32,36)/t23-,24-,25?/m0/s1.

What are the key properties of [2-[2-(2-ethoxyethoxy)ethoxy]-1-methoxyethyl] N-[(2S)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

[2-[2-(2-ethoxyethoxy)ethoxy]-1-methoxyethyl] N-[(2S)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 579.69 g/mol, XLogP of 1.74, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(2-ethoxyethoxy)ethoxy]-1-methoxyethyl] N-[(2S)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 139578357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).