[4-[[5-amino-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[(2-phenyl-1-pyrimidin-2-ylethyl)amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C71H102N12O13 — CID 123743693

About [4-[[5-amino-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[(2-phenyl-1-pyrimidin-2-ylethyl)amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

[4-[[5-amino-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[(2-phenyl-1-pyrimidin-2-ylethyl)amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 123743693) has the molecular formula C71H102N12O13 and a molecular weight of 1331.67 g/mol. Its IUPAC name is [4-[[5-amino-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[(2-phenyl-1-pyrimidin-2-ylethyl)amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: [4-[[5-amino-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[(2-phenyl-1-pyrimidin-2-ylethyl)amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 123743693
• Molecular Formula: C71H102N12O13
• Molecular Weight: 1331.67 g/mol
• Exact Mass: 1330.77
• IUPAC Name: [4-[[5-amino-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[(2-phenyl-1-pyrimidin-2-ylethyl)amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)c1ncccn1)OC)N(C)C(=O)C(NC(=O)C1C2CCC(C2)N1C(=O)OCc1ccc(NC(=O)C(CCCN)NC(=O)C(NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1)C(C)C
• InChI: InChI=1S/C71H102N12O13/c1-11-45(6)62(55(94-9)41-59(87)81-38-19-24-54(81)64(95-10)46(7)66(88)77-53(65-73-35-20-36-74-65)39-47-21-14-12-15-22-47)80(8)70(92)61(44(4)5)79-69(91)63-49-28-31-51(40-49)83(63)71(93)96-42-48-26-29-50(30-27-48)75-67(89)52(23-18-34-72)76-68(90)60(43(2)3)78-56(84)25-16-13-17-37-82-57(85)32-33-58(82)86/h12,14-15,20-22,26-27,29-30,32-33,35-36,43-46,49,51-55,60-64H,11,13,16-19,23-25,28,31,34,37-42,72H2,1-10H3,(H,75,89)(H,76,90)(H,77,88)(H,78,84)(H,79,91)
• InChIKey: HQJBJGLUVYWCBK-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 323.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 36
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1331.67
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[5-amino-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[(2-phenyl-1-pyrimidin-2-ylethyl)amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of [4-[[5-amino-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[(2-phenyl-1-pyrimidin-2-ylethyl)amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 123743693) is [4-[[5-amino-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[(2-phenyl-1-pyrimidin-2-ylethyl)amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for [4-[[5-amino-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[(2-phenyl-1-pyrimidin-2-ylethyl)amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for [4-[[5-amino-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[(2-phenyl-1-pyrimidin-2-ylethyl)amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)c1ncccn1)OC)N(C)C(=O)C(NC(=O)C1C2CCC(C2)N1C(=O)OCc1ccc(NC(=O)C(CCCN)NC(=O)C(NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1)C(C)C.

What is the InChIKey of [4-[[5-amino-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[(2-phenyl-1-pyrimidin-2-ylethyl)amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is HQJBJGLUVYWCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H102N12O13/c1-11-45(6)62(55(94-9)41-59(87)81-38-19-24-54(81)64(95-10)46(7)66(88)77-53(65-73-35-20-36-74-65)39-47-21-14-12-15-22-47)80(8)70(92)61(44(4)5)79-69(91)63-49-28-31-51(40-49)83(63)71(93)96-42-48-26-29-50(30-27-48)75-67(89)52(23-18-34-72)76-68(90)60(43(2)3)78-56(84)25-16-13-17-37-82-57(85)32-33-58(82)86/h12,14-15,20-22,26-27,29-30,32-33,35-36,43-46,49,51-55,60-64H,11,13,16-19,23-25,28,31,34,37-42,72H2,1-10H3,(H,75,89)(H,76,90)(H,77,88)(H,78,84)(H,79,91).

What are the key properties of [4-[[5-amino-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[(2-phenyl-1-pyrimidin-2-ylethyl)amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

[4-[[5-amino-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[(2-phenyl-1-pyrimidin-2-ylethyl)amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 1331.67 g/mol, XLogP of 5.92, 36 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-amino-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[(2-phenyl-1-pyrimidin-2-ylethyl)amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 123743693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).