2-[2-(2-methoxyethoxy)ethoxy]ethyl N-[(2R)-1-[[(2S)-4-[[[(2R)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C44H64N6O9 — CID 173076302

About 2-[2-(2-methoxyethoxy)ethoxy]ethyl N-[(2R)-1-[[(2S)-4-[[[(2R)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

2-[2-(2-methoxyethoxy)ethoxy]ethyl N-[(2R)-1-[[(2S)-4-[[[(2R)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 173076302) has the molecular formula C44H64N6O9 and a molecular weight of 821.03 g/mol. Its IUPAC name is 2-[2-(2-methoxyethoxy)ethoxy]ethyl N-[(2R)-1-[[(2S)-4-[[[(2R)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2-[2-(2-methoxyethoxy)ethoxy]ethyl N-[(2R)-1-[[(2S)-4-[[[(2R)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 173076302
• Molecular Formula: C44H64N6O9
• Molecular Weight: 821.03 g/mol
• Exact Mass: 820.47
• IUPAC Name: 2-[2-(2-methoxyethoxy)ethoxy]ethyl N-[(2R)-1-[[(2S)-4-[[[(2R)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COCCOCCOCCOC(=O)N[C@@H](C(=O)N[C@H](CCN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@H](NC(=O)OC)C(C)(C)C)Cc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C44H64N6O9/c1-43(2,3)37(48-42(54)59-29-28-58-27-26-57-25-24-55-7)39(51)46-35(30-32-14-10-9-11-15-32)21-23-50(49-40(52)38(44(4,5)6)47-41(53)56-8)31-33-17-19-34(20-18-33)36-16-12-13-22-45-36/h9-20,22,35,37-38H,21,23-31H2,1-8H3,(H,46,51)(H,47,53)(H,48,54)(H,49,52)/t35-,37+,38+/m1/s1
• InChIKey: LNOOFUQRXYRZEG-JSIAWMENSA-N
• XLogP: 5.29
• TPSA: 178.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	821.03
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]ethyl N-[(2R)-1-[[(2S)-4-[[[(2R)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]ethyl N-[(2R)-1-[[(2S)-4-[[[(2R)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 173076302) is 2-[2-(2-methoxyethoxy)ethoxy]ethyl N-[(2R)-1-[[(2S)-4-[[[(2R)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for 2-[2-(2-methoxyethoxy)ethoxy]ethyl N-[(2R)-1-[[(2S)-4-[[[(2R)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for 2-[2-(2-methoxyethoxy)ethoxy]ethyl N-[(2R)-1-[[(2S)-4-[[[(2R)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COCCOCCOCCOC(=O)N[C@@H](C(=O)N[C@H](CCN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@H](NC(=O)OC)C(C)(C)C)Cc1ccccc1)C(C)(C)C.

What is the InChIKey of 2-[2-(2-methoxyethoxy)ethoxy]ethyl N-[(2R)-1-[[(2S)-4-[[[(2R)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is LNOOFUQRXYRZEG-JSIAWMENSA-N. The full InChI is InChI=1S/C44H64N6O9/c1-43(2,3)37(48-42(54)59-29-28-58-27-26-57-25-24-55-7)39(51)46-35(30-32-14-10-9-11-15-32)21-23-50(49-40(52)38(44(4,5)6)47-41(53)56-8)31-33-17-19-34(20-18-33)36-16-12-13-22-45-36/h9-20,22,35,37-38H,21,23-31H2,1-8H3,(H,46,51)(H,47,53)(H,48,54)(H,49,52)/t35-,37+,38+/m1/s1.

What are the key properties of 2-[2-(2-methoxyethoxy)ethoxy]ethyl N-[(2R)-1-[[(2S)-4-[[[(2R)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

2-[2-(2-methoxyethoxy)ethoxy]ethyl N-[(2R)-1-[[(2S)-4-[[[(2R)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 821.03 g/mol, XLogP of 5.29, 23 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-methoxyethoxy)ethoxy]ethyl N-[(2R)-1-[[(2S)-4-[[[(2R)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 173076302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).