bis[2-amino-1-[(3S)-3-[2-[4-(1H-indol-5-yl)piperidin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-oxoethyl] oxalate

C52H58N8O6 — CID 68856230

IUPACbis[2-amino-1-[(3S)-3-[2-[4-(1H-indol-5-yl)piperidin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-oxoethyl] oxalate
SMILESNC(=O)C(OC(=O)C(=O)OC(C(N)=O)N1C[C@@H](CCN2CCC(c3ccc4[nH]ccc4c3)CC2)c2ccccc21)N1C[C@@H](CCN2CCC(c3ccc4[nH]ccc4c3)CC2)c2ccccc21
InChIInChI=1S/C52H58N8O6/c53-47(61)49(59-31-39(41-5-1-3-7-45(41)59)19-27-57-23-15-33(16-24-57)35-9-11-43-37(29-35)13-21-55-43)65-51(63)52(64)66-50(48(54)62)60-32-40(42-6-2-4-8-46(42)60)20-28-58-25-17-34(18-26-58)36-10-12-44-38(30-36)14-22-56-44/h1-14,21-22,29-30,33-34,39-40,49-50,55-56H,15-20,23-28,31-32H2,(H2,53,61)(H2,54,62)/t39-,40-,49?,50?/m1/s1
InChIKeyZLAYMXZGGNCXKR-DOPUIRNLSA-N
MW891.09 g/mol
LogP6.41
Rot. Bonds14

About bis[2-amino-1-[(3S)-3-[2-[4-(1H-indol-5-yl)piperidin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-oxoethyl] oxalate

bis[2-amino-1-[(3S)-3-[2-[4-(1H-indol-5-yl)piperidin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-oxoethyl] oxalate (PubChem CID 68856230) has the molecular formula C52H58N8O6 and a molecular weight of 891.09 g/mol. Its IUPAC name is bis[2-amino-1-[(3S)-3-[2-[4-(1H-indol-5-yl)piperidin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-oxoethyl] oxalate.

Molecular Properties

Compound Namebis[2-amino-1-[(3S)-3-[2-[4-(1H-indol-5-yl)piperidin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-oxoethyl] oxalate
PubChem CID68856230
Molecular FormulaC52H58N8O6
Molecular Weight891.09 g/mol
Exact Mass890.45
IUPAC Namebis[2-amino-1-[(3S)-3-[2-[4-(1H-indol-5-yl)piperidin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-oxoethyl] oxalate
SMILESNC(=O)C(OC(=O)C(=O)OC(C(N)=O)N1C[C@@H](CCN2CCC(c3ccc4[nH]ccc4c3)CC2)c2ccccc21)N1C[C@@H](CCN2CCC(c3ccc4[nH]ccc4c3)CC2)c2ccccc21
InChIInChI=1S/C52H58N8O6/c53-47(61)49(59-31-39(41-5-1-3-7-45(41)59)19-27-57-23-15-33(16-24-57)35-9-11-43-37(29-35)13-21-55-43)65-51(63)52(64)66-50(48(54)62)60-32-40(42-6-2-4-8-46(42)60)20-28-58-25-17-34(18-26-58)36-10-12-44-38(30-36)14-22-56-44/h1-14,21-22,29-30,33-34,39-40,49-50,55-56H,15-20,23-28,31-32H2,(H2,53,61)(H2,54,62)/t39-,40-,49?,50?/m1/s1
InChIKeyZLAYMXZGGNCXKR-DOPUIRNLSA-N
XLogP6.41
TPSA183.32 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.09
LogP ≤ 56.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[2-amino-1-[(3S)-3-[2-[4-(1H-indol-5-yl)piperidin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-oxoethyl] oxalate?
The IUPAC name of bis[2-amino-1-[(3S)-3-[2-[4-(1H-indol-5-yl)piperidin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-oxoethyl] oxalate (CID 68856230) is bis[2-amino-1-[(3S)-3-[2-[4-(1H-indol-5-yl)piperidin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-oxoethyl] oxalate.
What is the SMILES notation for bis[2-amino-1-[(3S)-3-[2-[4-(1H-indol-5-yl)piperidin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-oxoethyl] oxalate?
The canonical SMILES for bis[2-amino-1-[(3S)-3-[2-[4-(1H-indol-5-yl)piperidin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-oxoethyl] oxalate is NC(=O)C(OC(=O)C(=O)OC(C(N)=O)N1C[C@@H](CCN2CCC(c3ccc4[nH]ccc4c3)CC2)c2ccccc21)N1C[C@@H](CCN2CCC(c3ccc4[nH]ccc4c3)CC2)c2ccccc21.
What is the InChIKey of bis[2-amino-1-[(3S)-3-[2-[4-(1H-indol-5-yl)piperidin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-oxoethyl] oxalate?
The InChIKey is ZLAYMXZGGNCXKR-DOPUIRNLSA-N. The full InChI is InChI=1S/C52H58N8O6/c53-47(61)49(59-31-39(41-5-1-3-7-45(41)59)19-27-57-23-15-33(16-24-57)35-9-11-43-37(29-35)13-21-55-43)65-51(63)52(64)66-50(48(54)62)60-32-40(42-6-2-4-8-46(42)60)20-28-58-25-17-34(18-26-58)36-10-12-44-38(30-36)14-22-56-44/h1-14,21-22,29-30,33-34,39-40,49-50,55-56H,15-20,23-28,31-32H2,(H2,53,61)(H2,54,62)/t39-,40-,49?,50?/m1/s1.
What are the key properties of bis[2-amino-1-[(3S)-3-[2-[4-(1H-indol-5-yl)piperidin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-oxoethyl] oxalate?
bis[2-amino-1-[(3S)-3-[2-[4-(1H-indol-5-yl)piperidin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-oxoethyl] oxalate has a molecular weight of 891.09 g/mol, XLogP of 6.41, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-amino-1-[(3S)-3-[2-[4-(1H-indol-5-yl)piperidin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-oxoethyl] oxalate is sourced from PubChem (CID 68856230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).