[(1S,2S)-1-amino-2-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propyl] 2-[[(2S)-2-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propyl]amino]-2-oxoacetate

C52H64N10O3 — CID 68855557

IUPAC[(1S,2S)-1-amino-2-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propyl] 2-[[(2S)-2-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propyl]amino]-2-oxoacetate
SMILESC[C@@H](CNC(=O)C(=O)O[C@H](N)[C@H](C)N1C[C@@H](CCN2CCN(c3ccc4[nH]ccc4c3)CC2)c2ccccc21)N1C[C@@H](CCN2CCN(c3ccc4[nH]ccc4c3)CC2)c2ccccc21
InChIInChI=1S/C52H64N10O3/c1-36(61-34-40(44-7-3-5-9-48(44)61)17-21-57-23-27-59(28-24-57)42-11-13-46-38(31-42)15-19-54-46)33-56-51(63)52(64)65-50(53)37(2)62-35-41(45-8-4-6-10-49(45)62)18-22-58-25-29-60(30-26-58)43-12-14-47-39(32-43)16-20-55-47/h3-16,19-20,31-32,36-37,40-41,50,54-55H,17-18,21-30,33-35,53H2,1-2H3,(H,56,63)/t36-,37-,40+,41+,50-/m0/s1
InChIKeyFVFBKPDDZBUTRC-FBFYZMRLSA-N
MW877.15 g/mol
LogP6.30
Rot. Bonds14

About [(1S,2S)-1-amino-2-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propyl] 2-[[(2S)-2-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propyl]amino]-2-oxoacetate

[(1S,2S)-1-amino-2-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propyl] 2-[[(2S)-2-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propyl]amino]-2-oxoacetate (PubChem CID 68855557) has the molecular formula C52H64N10O3 and a molecular weight of 877.15 g/mol. Its IUPAC name is [(1S,2S)-1-amino-2-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propyl] 2-[[(2S)-2-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propyl]amino]-2-oxoacetate.

Molecular Properties

Compound Name[(1S,2S)-1-amino-2-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propyl] 2-[[(2S)-2-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propyl]amino]-2-oxoacetate
PubChem CID68855557
Molecular FormulaC52H64N10O3
Molecular Weight877.15 g/mol
Exact Mass876.52
IUPAC Name[(1S,2S)-1-amino-2-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propyl] 2-[[(2S)-2-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propyl]amino]-2-oxoacetate
SMILESC[C@@H](CNC(=O)C(=O)O[C@H](N)[C@H](C)N1C[C@@H](CCN2CCN(c3ccc4[nH]ccc4c3)CC2)c2ccccc21)N1C[C@@H](CCN2CCN(c3ccc4[nH]ccc4c3)CC2)c2ccccc21
InChIInChI=1S/C52H64N10O3/c1-36(61-34-40(44-7-3-5-9-48(44)61)17-21-57-23-27-59(28-24-57)42-11-13-46-38(31-42)15-19-54-46)33-56-51(63)52(64)65-50(53)37(2)62-35-41(45-8-4-6-10-49(45)62)18-22-58-25-29-60(30-26-58)43-12-14-47-39(32-43)16-20-55-47/h3-16,19-20,31-32,36-37,40-41,50,54-55H,17-18,21-30,33-35,53H2,1-2H3,(H,56,63)/t36-,37-,40+,41+,50-/m0/s1
InChIKeyFVFBKPDDZBUTRC-FBFYZMRLSA-N
XLogP6.30
TPSA132.44 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.15
LogP ≤ 56.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1S,2S)-1-amino-2-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propyl] 2-[[(2S)-2-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propyl]amino]-2-oxoacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-amino-2-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propyl] 2-[[(2S)-2-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propyl]amino]-2-oxoacetate?
The IUPAC name of [(1S,2S)-1-amino-2-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propyl] 2-[[(2S)-2-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propyl]amino]-2-oxoacetate (CID 68855557) is [(1S,2S)-1-amino-2-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propyl] 2-[[(2S)-2-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propyl]amino]-2-oxoacetate.
What is the SMILES notation for [(1S,2S)-1-amino-2-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propyl] 2-[[(2S)-2-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propyl]amino]-2-oxoacetate?
The canonical SMILES for [(1S,2S)-1-amino-2-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propyl] 2-[[(2S)-2-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propyl]amino]-2-oxoacetate is C[C@@H](CNC(=O)C(=O)O[C@H](N)[C@H](C)N1C[C@@H](CCN2CCN(c3ccc4[nH]ccc4c3)CC2)c2ccccc21)N1C[C@@H](CCN2CCN(c3ccc4[nH]ccc4c3)CC2)c2ccccc21.
What is the InChIKey of [(1S,2S)-1-amino-2-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propyl] 2-[[(2S)-2-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propyl]amino]-2-oxoacetate?
The InChIKey is FVFBKPDDZBUTRC-FBFYZMRLSA-N. The full InChI is InChI=1S/C52H64N10O3/c1-36(61-34-40(44-7-3-5-9-48(44)61)17-21-57-23-27-59(28-24-57)42-11-13-46-38(31-42)15-19-54-46)33-56-51(63)52(64)65-50(53)37(2)62-35-41(45-8-4-6-10-49(45)62)18-22-58-25-29-60(30-26-58)43-12-14-47-39(32-43)16-20-55-47/h3-16,19-20,31-32,36-37,40-41,50,54-55H,17-18,21-30,33-35,53H2,1-2H3,(H,56,63)/t36-,37-,40+,41+,50-/m0/s1.
What are the key properties of [(1S,2S)-1-amino-2-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propyl] 2-[[(2S)-2-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propyl]amino]-2-oxoacetate?
[(1S,2S)-1-amino-2-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propyl] 2-[[(2S)-2-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propyl]amino]-2-oxoacetate has a molecular weight of 877.15 g/mol, XLogP of 6.30, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-amino-2-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propyl] 2-[[(2S)-2-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propyl]amino]-2-oxoacetate is sourced from PubChem (CID 68855557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).