bis[1-amino-2-[5-[(1-benzyl-2,5-dioxopyrrolidin-3-yl)methyl]-1H-indol-3-yl]ethyl] (Z)-but-2-enedioate;dihydrate

C48H50N6O10 — CID 67855171

IUPACbis[1-amino-2-[5-[(1-benzyl-2,5-dioxopyrrolidin-3-yl)methyl]-1H-indol-3-yl]ethyl] (Z)-but-2-enedioate;dihydrate
SMILESNC(Cc1c[nH]c2ccc(CC3CC(=O)N(Cc4ccccc4)C3=O)cc12)OC(=O)/C=C\C(=O)OC(N)Cc1c[nH]c2ccc(CC3CC(=O)N(Cc4ccccc4)C3=O)cc12.O.O
InChIInChI=1S/C48H46N6O8.2H2O/c49-41(21-35-25-51-39-13-11-31(19-37(35)39)17-33-23-43(55)53(47(33)59)27-29-7-3-1-4-8-29)61-45(57)15-16-46(58)62-42(50)22-36-26-52-40-14-12-32(20-38(36)40)18-34-24-44(56)54(48(34)60)28-30-9-5-2-6-10-30;;/h1-16,19-20,25-26,33-34,41-42,51-52H,17-18,21-24,27-28,49-50H2;2*1H2/b16-15-;;
InChIKeyNOJIVXWUBNSJCJ-NDXGFPCWSA-N
MW870.96 g/mol
LogP3.23
Rot. Bonds16

About bis[1-amino-2-[5-[(1-benzyl-2,5-dioxopyrrolidin-3-yl)methyl]-1H-indol-3-yl]ethyl] (Z)-but-2-enedioate;dihydrate

bis[1-amino-2-[5-[(1-benzyl-2,5-dioxopyrrolidin-3-yl)methyl]-1H-indol-3-yl]ethyl] (Z)-but-2-enedioate;dihydrate (PubChem CID 67855171) has the molecular formula C48H50N6O10 and a molecular weight of 870.96 g/mol. Its IUPAC name is bis[1-amino-2-[5-[(1-benzyl-2,5-dioxopyrrolidin-3-yl)methyl]-1H-indol-3-yl]ethyl] (Z)-but-2-enedioate;dihydrate.

Molecular Properties

Compound Namebis[1-amino-2-[5-[(1-benzyl-2,5-dioxopyrrolidin-3-yl)methyl]-1H-indol-3-yl]ethyl] (Z)-but-2-enedioate;dihydrate
PubChem CID67855171
Molecular FormulaC48H50N6O10
Molecular Weight870.96 g/mol
Exact Mass870.36
IUPAC Namebis[1-amino-2-[5-[(1-benzyl-2,5-dioxopyrrolidin-3-yl)methyl]-1H-indol-3-yl]ethyl] (Z)-but-2-enedioate;dihydrate
SMILESNC(Cc1c[nH]c2ccc(CC3CC(=O)N(Cc4ccccc4)C3=O)cc12)OC(=O)/C=C\C(=O)OC(N)Cc1c[nH]c2ccc(CC3CC(=O)N(Cc4ccccc4)C3=O)cc12.O.O
InChIInChI=1S/C48H46N6O8.2H2O/c49-41(21-35-25-51-39-13-11-31(19-37(35)39)17-33-23-43(55)53(47(33)59)27-29-7-3-1-4-8-29)61-45(57)15-16-46(58)62-42(50)22-36-26-52-40-14-12-32(20-38(36)40)18-34-24-44(56)54(48(34)60)28-30-9-5-2-6-10-30;;/h1-16,19-20,25-26,33-34,41-42,51-52H,17-18,21-24,27-28,49-50H2;2*1H2/b16-15-;;
InChIKeyNOJIVXWUBNSJCJ-NDXGFPCWSA-N
XLogP3.23
TPSA273.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500870.96
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[1-amino-2-[5-[(1-benzyl-2,5-dioxopyrrolidin-3-yl)methyl]-1H-indol-3-yl]ethyl] (Z)-but-2-enedioate;dihydrate?
The IUPAC name of bis[1-amino-2-[5-[(1-benzyl-2,5-dioxopyrrolidin-3-yl)methyl]-1H-indol-3-yl]ethyl] (Z)-but-2-enedioate;dihydrate (CID 67855171) is bis[1-amino-2-[5-[(1-benzyl-2,5-dioxopyrrolidin-3-yl)methyl]-1H-indol-3-yl]ethyl] (Z)-but-2-enedioate;dihydrate.
What is the SMILES notation for bis[1-amino-2-[5-[(1-benzyl-2,5-dioxopyrrolidin-3-yl)methyl]-1H-indol-3-yl]ethyl] (Z)-but-2-enedioate;dihydrate?
The canonical SMILES for bis[1-amino-2-[5-[(1-benzyl-2,5-dioxopyrrolidin-3-yl)methyl]-1H-indol-3-yl]ethyl] (Z)-but-2-enedioate;dihydrate is NC(Cc1c[nH]c2ccc(CC3CC(=O)N(Cc4ccccc4)C3=O)cc12)OC(=O)/C=C\C(=O)OC(N)Cc1c[nH]c2ccc(CC3CC(=O)N(Cc4ccccc4)C3=O)cc12.O.O.
What is the InChIKey of bis[1-amino-2-[5-[(1-benzyl-2,5-dioxopyrrolidin-3-yl)methyl]-1H-indol-3-yl]ethyl] (Z)-but-2-enedioate;dihydrate?
The InChIKey is NOJIVXWUBNSJCJ-NDXGFPCWSA-N. The full InChI is InChI=1S/C48H46N6O8.2H2O/c49-41(21-35-25-51-39-13-11-31(19-37(35)39)17-33-23-43(55)53(47(33)59)27-29-7-3-1-4-8-29)61-45(57)15-16-46(58)62-42(50)22-36-26-52-40-14-12-32(20-38(36)40)18-34-24-44(56)54(48(34)60)28-30-9-5-2-6-10-30;;/h1-16,19-20,25-26,33-34,41-42,51-52H,17-18,21-24,27-28,49-50H2;2*1H2/b16-15-;;.
What are the key properties of bis[1-amino-2-[5-[(1-benzyl-2,5-dioxopyrrolidin-3-yl)methyl]-1H-indol-3-yl]ethyl] (Z)-but-2-enedioate;dihydrate?
bis[1-amino-2-[5-[(1-benzyl-2,5-dioxopyrrolidin-3-yl)methyl]-1H-indol-3-yl]ethyl] (Z)-but-2-enedioate;dihydrate has a molecular weight of 870.96 g/mol, XLogP of 3.23, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-amino-2-[5-[(1-benzyl-2,5-dioxopyrrolidin-3-yl)methyl]-1H-indol-3-yl]ethyl] (Z)-but-2-enedioate;dihydrate is sourced from PubChem (CID 67855171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).