tert-butyl 3-[2-[2-[[1-[[1-[[1-[2-[3-[[1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]propanoate

C53H90N6O13S — CID 123292444

About tert-butyl 3-[2-[2-[[1-[[1-[[1-[2-[3-[[1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]propanoate

tert-butyl 3-[2-[2-[[1-[[1-[[1-[2-[3-[[1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]propanoate (PubChem CID 123292444) has the molecular formula C53H90N6O13S and a molecular weight of 1051.40 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-[[1-[[1-[[1-[2-[3-[[1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[2-[[1-[[1-[[1-[2-[3-[[1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]propanoate
• PubChem CID: 123292444
• Molecular Formula: C53H90N6O13S
• Molecular Weight: 1051.40 g/mol
• Exact Mass: 1050.63
• IUPAC Name: tert-butyl 3-[2-[2-[[1-[[1-[[1-[2-[3-[[1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]propanoate
• SMILES: CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)NS(=O)(=O)C1CC1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)CCOCCOCCC(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C53H90N6O13S/c1-15-36(6)47(58(12)52(65)45(34(2)3)55-51(64)46(35(4)5)57(11)27-29-71-31-30-70-28-25-44(61)72-53(8,9)10)42(68-13)33-43(60)59-26-19-22-41(59)48(69-14)37(7)49(62)54-40(32-38-20-17-16-18-21-38)50(63)56-73(66,67)39-23-24-39/h16-18,20-21,34-37,39-42,45-48H,15,19,22-33H2,1-14H3,(H,54,62)(H,55,64)(H,56,63)
• InChIKey: YBGHZQUYRGHUTF-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 228.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 32
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1051.40
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-[[1-[[1-[[1-[2-[3-[[1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]propanoate?

The IUPAC name of tert-butyl 3-[2-[2-[[1-[[1-[[1-[2-[3-[[1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]propanoate (CID 123292444) is tert-butyl 3-[2-[2-[[1-[[1-[[1-[2-[3-[[1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]propanoate.

What is the SMILES notation for tert-butyl 3-[2-[2-[[1-[[1-[[1-[2-[3-[[1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]propanoate?

The canonical SMILES for tert-butyl 3-[2-[2-[[1-[[1-[[1-[2-[3-[[1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]propanoate is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)NS(=O)(=O)C1CC1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)CCOCCOCCC(=O)OC(C)(C)C)C(C)C.

What is the InChIKey of tert-butyl 3-[2-[2-[[1-[[1-[[1-[2-[3-[[1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]propanoate?

The InChIKey is YBGHZQUYRGHUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H90N6O13S/c1-15-36(6)47(58(12)52(65)45(34(2)3)55-51(64)46(35(4)5)57(11)27-29-71-31-30-70-28-25-44(61)72-53(8,9)10)42(68-13)33-43(60)59-26-19-22-41(59)48(69-14)37(7)49(62)54-40(32-38-20-17-16-18-21-38)50(63)56-73(66,67)39-23-24-39/h16-18,20-21,34-37,39-42,45-48H,15,19,22-33H2,1-14H3,(H,54,62)(H,55,64)(H,56,63).

What are the key properties of tert-butyl 3-[2-[2-[[1-[[1-[[1-[2-[3-[[1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]propanoate?

tert-butyl 3-[2-[2-[[1-[[1-[[1-[2-[3-[[1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]propanoate has a molecular weight of 1051.40 g/mol, XLogP of 4.10, 32 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[2-[[1-[[1-[[1-[2-[3-[[1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 123292444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).