1-[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]propanoyl]piperidine-4-carboxylic acid

C55H91N7O14S — CID 123838659

About 1-[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]propanoyl]piperidine-4-carboxylic acid

1-[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]propanoyl]piperidine-4-carboxylic acid (PubChem CID 123838659) has the molecular formula C55H91N7O14S and a molecular weight of 1106.43 g/mol. Its IUPAC name is 1-[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]propanoyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[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]propanoyl]piperidine-4-carboxylic acid
• PubChem CID: 123838659
• Molecular Formula: C55H91N7O14S
• Molecular Weight: 1106.43 g/mol
• Exact Mass: 1105.63
• IUPAC Name: 1-[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]propanoyl]piperidine-4-carboxylic acid
• 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)N1CCC(C(=O)O)CC1)C(C)C
• InChI: InChI=1S/C55H91N7O14S/c1-12-37(6)49(60(9)54(68)47(35(2)3)57-53(67)48(36(4)5)59(8)28-30-76-32-31-75-29-24-45(63)61-26-22-40(23-27-61)55(69)70)44(73-10)34-46(64)62-25-16-19-43(62)50(74-11)38(7)51(65)56-42(33-39-17-14-13-15-18-39)52(66)58-77(71,72)41-20-21-41/h13-15,17-18,35-38,40-44,47-50H,12,16,19-34H2,1-11H3,(H,56,65)(H,57,67)(H,58,66)(H,69,70)
• InChIKey: FODMNPBCFZXPDB-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 259.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 33
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1106.43
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	4
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 1-[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]propanoyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[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]propanoyl]piperidine-4-carboxylic acid (CID 123838659) is 1-[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]propanoyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[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]propanoyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[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]propanoyl]piperidine-4-carboxylic acid 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)N1CCC(C(=O)O)CC1)C(C)C.

What is the InChIKey of 1-[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]propanoyl]piperidine-4-carboxylic acid?

The InChIKey is FODMNPBCFZXPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H91N7O14S/c1-12-37(6)49(60(9)54(68)47(35(2)3)57-53(67)48(36(4)5)59(8)28-30-76-32-31-75-29-24-45(63)61-26-22-40(23-27-61)55(69)70)44(73-10)34-46(64)62-25-16-19-43(62)50(74-11)38(7)51(65)56-42(33-39-17-14-13-15-18-39)52(66)58-77(71,72)41-20-21-41/h13-15,17-18,35-38,40-44,47-50H,12,16,19-34H2,1-11H3,(H,56,65)(H,57,67)(H,58,66)(H,69,70).

What are the key properties of 1-[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]propanoyl]piperidine-4-carboxylic acid?

1-[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]propanoyl]piperidine-4-carboxylic acid has a molecular weight of 1106.43 g/mol, XLogP of 3.09, 33 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[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]propanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 123838659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).