[1-[[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-[[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-3,3-dimethylbutanoyl]amino]-4-phenylbutan-2-yl] 4-methyl-2-[[2-(2-methylbutan-2-yloxycarbonylamino)-3-phenylpropanoyl]amino]pentanoate

C69H102N8O16 — CID 90916942

About [1-[[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-[[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-3,3-dimethylbutanoyl]amino]-4-phenylbutan-2-yl] 4-methyl-2-[[2-(2-methylbutan-2-yloxycarbonylamino)-3-phenylpropanoyl]amino]pentanoate

[1-[[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-[[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-3,3-dimethylbutanoyl]amino]-4-phenylbutan-2-yl] 4-methyl-2-[[2-(2-methylbutan-2-yloxycarbonylamino)-3-phenylpropanoyl]amino]pentanoate (PubChem CID 90916942) has the molecular formula C69H102N8O16 and a molecular weight of 1299.61 g/mol. Its IUPAC name is [1-[[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-[[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-3,3-dimethylbutanoyl]amino]-4-phenylbutan-2-yl] 4-methyl-2-[[2-(2-methylbutan-2-yloxycarbonylamino)-3-phenylpropanoyl]amino]pentanoate.

Molecular Properties

• Compound Name: [1-[[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-[[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-3,3-dimethylbutanoyl]amino]-4-phenylbutan-2-yl] 4-methyl-2-[[2-(2-methylbutan-2-yloxycarbonylamino)-3-phenylpropanoyl]amino]pentanoate
• PubChem CID: 90916942
• Molecular Formula: C69H102N8O16
• Molecular Weight: 1299.61 g/mol
• Exact Mass: 1298.74
• IUPAC Name: [1-[[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-[[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-3,3-dimethylbutanoyl]amino]-4-phenylbutan-2-yl] 4-methyl-2-[[2-(2-methylbutan-2-yloxycarbonylamino)-3-phenylpropanoyl]amino]pentanoate
• SMILES: CCC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)OC(CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)C(NC(=O)OC)C(C)(C)C)C(Cc1ccccc1)NC(=O)C(NC(=O)OCCOCCOCCOCCOCCOC)C(C)(C)C
• InChI: InChI=1S/C69H102N8O16/c1-14-69(10,11)93-66(84)73-55(45-50-25-19-16-20-26-50)60(78)72-56(43-48(2)3)63(81)92-57(47-77(76-62(80)59(68(7,8)9)74-64(82)86-13)46-51-28-30-52(31-29-51)53-27-21-22-32-70-53)54(44-49-23-17-15-18-24-49)71-61(79)58(67(4,5)6)75-65(83)91-42-41-90-40-39-89-38-37-88-36-35-87-34-33-85-12/h15-32,48,54-59H,14,33-47H2,1-13H3,(H,71,79)(H,72,78)(H,73,84)(H,74,82)(H,75,83)(H,76,80)
• InChIKey: SGOVVMTYZQHRRW-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 290.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 40
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1299.61
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 [1-[[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-[[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-3,3-dimethylbutanoyl]amino]-4-phenylbutan-2-yl] 4-methyl-2-[[2-(2-methylbutan-2-yloxycarbonylamino)-3-phenylpropanoyl]amino]pentanoate?

The IUPAC name of [1-[[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-[[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-3,3-dimethylbutanoyl]amino]-4-phenylbutan-2-yl] 4-methyl-2-[[2-(2-methylbutan-2-yloxycarbonylamino)-3-phenylpropanoyl]amino]pentanoate (CID 90916942) is [1-[[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-[[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-3,3-dimethylbutanoyl]amino]-4-phenylbutan-2-yl] 4-methyl-2-[[2-(2-methylbutan-2-yloxycarbonylamino)-3-phenylpropanoyl]amino]pentanoate.

What is the SMILES notation for [1-[[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-[[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-3,3-dimethylbutanoyl]amino]-4-phenylbutan-2-yl] 4-methyl-2-[[2-(2-methylbutan-2-yloxycarbonylamino)-3-phenylpropanoyl]amino]pentanoate?

The canonical SMILES for [1-[[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-[[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-3,3-dimethylbutanoyl]amino]-4-phenylbutan-2-yl] 4-methyl-2-[[2-(2-methylbutan-2-yloxycarbonylamino)-3-phenylpropanoyl]amino]pentanoate is CCC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)OC(CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)C(NC(=O)OC)C(C)(C)C)C(Cc1ccccc1)NC(=O)C(NC(=O)OCCOCCOCCOCCOCCOC)C(C)(C)C.

What is the InChIKey of [1-[[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-[[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-3,3-dimethylbutanoyl]amino]-4-phenylbutan-2-yl] 4-methyl-2-[[2-(2-methylbutan-2-yloxycarbonylamino)-3-phenylpropanoyl]amino]pentanoate?

The InChIKey is SGOVVMTYZQHRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H102N8O16/c1-14-69(10,11)93-66(84)73-55(45-50-25-19-16-20-26-50)60(78)72-56(43-48(2)3)63(81)92-57(47-77(76-62(80)59(68(7,8)9)74-64(82)86-13)46-51-28-30-52(31-29-51)53-27-21-22-32-70-53)54(44-49-23-17-15-18-24-49)71-61(79)58(67(4,5)6)75-65(83)91-42-41-90-40-39-89-38-37-88-36-35-87-34-33-85-12/h15-32,48,54-59H,14,33-47H2,1-13H3,(H,71,79)(H,72,78)(H,73,84)(H,74,82)(H,75,83)(H,76,80).

What are the key properties of [1-[[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-[[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-3,3-dimethylbutanoyl]amino]-4-phenylbutan-2-yl] 4-methyl-2-[[2-(2-methylbutan-2-yloxycarbonylamino)-3-phenylpropanoyl]amino]pentanoate?

[1-[[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-[[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-3,3-dimethylbutanoyl]amino]-4-phenylbutan-2-yl] 4-methyl-2-[[2-(2-methylbutan-2-yloxycarbonylamino)-3-phenylpropanoyl]amino]pentanoate has a molecular weight of 1299.61 g/mol, XLogP of 7.90, 40 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-[[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-3,3-dimethylbutanoyl]amino]-4-phenylbutan-2-yl] 4-methyl-2-[[2-(2-methylbutan-2-yloxycarbonylamino)-3-phenylpropanoyl]amino]pentanoate is sourced from PubChem (CID 90916942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).