ethyl 2-[6-[6-[2-(2-methoxyethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[4-methyl-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetate

C54H83N7O12 — CID 139367110

About ethyl 2-[6-[6-[2-(2-methoxyethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[4-methyl-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetate

ethyl 2-[6-[6-[2-(2-methoxyethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[4-methyl-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetate (PubChem CID 139367110) has the molecular formula C54H83N7O12 and a molecular weight of 1022.29 g/mol. Its IUPAC name is ethyl 2-[6-[6-[2-(2-methoxyethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[4-methyl-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[6-[6-[2-(2-methoxyethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[4-methyl-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetate
• PubChem CID: 139367110
• Molecular Formula: C54H83N7O12
• Molecular Weight: 1022.29 g/mol
• Exact Mass: 1021.61
• IUPAC Name: ethyl 2-[6-[6-[2-(2-methoxyethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[4-methyl-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetate
• SMILES: CCOC(=O)CN1CC2CC(C1)N2C(=O)C(CCCCN(CCOCCOC)C(=O)OC(C)(C)C)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C54H83N7O12/c1-11-71-46(62)36-59-34-40-33-41(35-59)61(40)50(66)42(24-18-19-25-60(26-27-70-29-28-69-10)52(68)73-54(7,8)9)55-47(63)43(30-37(2)3)56-48(64)44(31-38-20-14-12-15-21-38)57-49(65)45(32-39-22-16-13-17-23-39)58-51(67)72-53(4,5)6/h12-17,20-23,37,40-45H,11,18-19,24-36H2,1-10H3,(H,55,63)(H,56,64)(H,57,65)(H,58,67)
• InChIKey: WCUTVOXNVIVRJY-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 223.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1022.29
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[6-[2-(2-methoxyethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[4-methyl-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetate?

The IUPAC name of ethyl 2-[6-[6-[2-(2-methoxyethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[4-methyl-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetate (CID 139367110) is ethyl 2-[6-[6-[2-(2-methoxyethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[4-methyl-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetate.

What is the SMILES notation for ethyl 2-[6-[6-[2-(2-methoxyethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[4-methyl-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetate?

The canonical SMILES for ethyl 2-[6-[6-[2-(2-methoxyethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[4-methyl-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetate is CCOC(=O)CN1CC2CC(C1)N2C(=O)C(CCCCN(CCOCCOC)C(=O)OC(C)(C)C)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C.

What is the InChIKey of ethyl 2-[6-[6-[2-(2-methoxyethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[4-methyl-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetate?

The InChIKey is WCUTVOXNVIVRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H83N7O12/c1-11-71-46(62)36-59-34-40-33-41(35-59)61(40)50(66)42(24-18-19-25-60(26-27-70-29-28-69-10)52(68)73-54(7,8)9)55-47(63)43(30-37(2)3)56-48(64)44(31-38-20-14-12-15-21-38)57-49(65)45(32-39-22-16-13-17-23-39)58-51(67)72-53(4,5)6/h12-17,20-23,37,40-45H,11,18-19,24-36H2,1-10H3,(H,55,63)(H,56,64)(H,57,65)(H,58,67).

What are the key properties of ethyl 2-[6-[6-[2-(2-methoxyethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[4-methyl-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetate?

ethyl 2-[6-[6-[2-(2-methoxyethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[4-methyl-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetate has a molecular weight of 1022.29 g/mol, XLogP of 4.78, 28 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[6-[6-[2-(2-methoxyethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[4-methyl-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetate is sourced from PubChem (CID 139367110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).