ethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[[4-(6,10-dihydropyren-1-yl)-4-oxobutanoyl]amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate

C44H49N3O8 — CID 46830805

About ethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[[4-(6,10-dihydropyren-1-yl)-4-oxobutanoyl]amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate

ethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[[4-(6,10-dihydropyren-1-yl)-4-oxobutanoyl]amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate (PubChem CID 46830805) has the molecular formula C44H49N3O8 and a molecular weight of 747.89 g/mol. Its IUPAC name is ethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[[4-(6,10-dihydropyren-1-yl)-4-oxobutanoyl]amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[[4-(6,10-dihydropyren-1-yl)-4-oxobutanoyl]amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
• PubChem CID: 46830805
• Molecular Formula: C44H49N3O8
• Molecular Weight: 747.89 g/mol
• Exact Mass: 747.35
• IUPAC Name: ethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[[4-(6,10-dihydropyren-1-yl)-4-oxobutanoyl]amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
• SMILES: CCOC(=O)CNC(=O)C(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)CCC(=O)c1ccc2ccc3c4c2c1CC=C4C=CC3
• InChI: InChI=1S/C44H49N3O8/c1-2-55-39(50)25-45-44(53)42(51)36(27-54-26-29-12-7-4-8-13-29)47-43(52)35(24-28-10-5-3-6-11-28)46-38(49)23-22-37(48)33-20-18-32-17-16-30-14-9-15-31-19-21-34(33)41(32)40(30)31/h4,7-9,12-13,15-20,28,35-36H,2-3,5-6,10-11,14,21-27H2,1H3,(H,45,53)(H,46,49)(H,47,52)/t35-,36-/m0/s1
• InChIKey: GWUBWIWPTDRQBQ-ZPGRZCPFSA-N
• XLogP: 5.26
• TPSA: 156.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.89
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[[4-(6,10-dihydropyren-1-yl)-4-oxobutanoyl]amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?

The IUPAC name of ethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[[4-(6,10-dihydropyren-1-yl)-4-oxobutanoyl]amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate (CID 46830805) is ethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[[4-(6,10-dihydropyren-1-yl)-4-oxobutanoyl]amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate.

What is the SMILES notation for ethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[[4-(6,10-dihydropyren-1-yl)-4-oxobutanoyl]amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?

The canonical SMILES for ethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[[4-(6,10-dihydropyren-1-yl)-4-oxobutanoyl]amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate is CCOC(=O)CNC(=O)C(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)CCC(=O)c1ccc2ccc3c4c2c1CC=C4C=CC3.

What is the InChIKey of ethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[[4-(6,10-dihydropyren-1-yl)-4-oxobutanoyl]amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?

The InChIKey is GWUBWIWPTDRQBQ-ZPGRZCPFSA-N. The full InChI is InChI=1S/C44H49N3O8/c1-2-55-39(50)25-45-44(53)42(51)36(27-54-26-29-12-7-4-8-13-29)47-43(52)35(24-28-10-5-3-6-11-28)46-38(49)23-22-37(48)33-20-18-32-17-16-30-14-9-15-31-19-21-34(33)41(32)40(30)31/h4,7-9,12-13,15-20,28,35-36H,2-3,5-6,10-11,14,21-27H2,1H3,(H,45,53)(H,46,49)(H,47,52)/t35-,36-/m0/s1.

What are the key properties of ethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[[4-(6,10-dihydropyren-1-yl)-4-oxobutanoyl]amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?

ethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[[4-(6,10-dihydropyren-1-yl)-4-oxobutanoyl]amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate has a molecular weight of 747.89 g/mol, XLogP of 5.26, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[[4-(6,10-dihydropyren-1-yl)-4-oxobutanoyl]amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate is sourced from PubChem (CID 46830805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).