2-[5-[5-[5-[1-[2-[3-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]-2-pyridinyl]-2-methylpropyl]piperidin-4-yl]-2-pyridinyl]-2,3,5-trimethyl-3-(6-piperazin-1-yl-3-pyridinyl)hexan-2-yl]-3-pyridinyl]-N-pyrrolidin-3-ylacetamide

C54H76N10O3 — CID 130295984

IUPAC2-[5-[5-[5-[1-[2-[3-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]-2-pyridinyl]-2-methylpropyl]piperidin-4-yl]-2-pyridinyl]-2,3,5-trimethyl-3-(6-piperazin-1-yl-3-pyridinyl)hexan-2-yl]-3-pyridinyl]-N-pyrrolidin-3-ylacetamide
SMILESCC(C)(CC(C)(c1ccc(N2CCNCC2)nc1)C(C)(C)c1cncc(CC(=O)NC2CCNC2)c1)c1ccc(C2CCN(CC(C)(C)c3ncccc3CC(=O)N3CCC(O)C3)CC2)cn1
InChIInChI=1S/C54H76N10O3/c1-51(2,46-12-10-41(31-59-46)39-15-22-62(23-16-39)37-52(3,4)50-40(9-8-18-58-50)29-49(67)64-24-17-45(65)35-64)36-54(7,42-11-13-47(60-33-42)63-25-20-55-21-26-63)53(5,6)43-27-38(30-57-32-43)28-48(66)61-44-14-19-56-34-44/h8-13,18,27,30-33,39,44-45,55-56,65H,14-17,19-26,28-29,34-37H2,1-7H3,(H,61,66)
InChIKeyGDERAUWDWPHUKJ-UHFFFAOYSA-N
MW913.27 g/mol
LogP5.59
Rot. Bonds16

About 2-[5-[5-[5-[1-[2-[3-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]-2-pyridinyl]-2-methylpropyl]piperidin-4-yl]-2-pyridinyl]-2,3,5-trimethyl-3-(6-piperazin-1-yl-3-pyridinyl)hexan-2-yl]-3-pyridinyl]-N-pyrrolidin-3-ylacetamide

2-[5-[5-[5-[1-[2-[3-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]-2-pyridinyl]-2-methylpropyl]piperidin-4-yl]-2-pyridinyl]-2,3,5-trimethyl-3-(6-piperazin-1-yl-3-pyridinyl)hexan-2-yl]-3-pyridinyl]-N-pyrrolidin-3-ylacetamide (PubChem CID 130295984) has the molecular formula C54H76N10O3 and a molecular weight of 913.27 g/mol. Its IUPAC name is 2-[5-[5-[5-[1-[2-[3-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]-2-pyridinyl]-2-methylpropyl]piperidin-4-yl]-2-pyridinyl]-2,3,5-trimethyl-3-(6-piperazin-1-yl-3-pyridinyl)hexan-2-yl]-3-pyridinyl]-N-pyrrolidin-3-ylacetamide.

Molecular Properties

Compound Name2-[5-[5-[5-[1-[2-[3-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]-2-pyridinyl]-2-methylpropyl]piperidin-4-yl]-2-pyridinyl]-2,3,5-trimethyl-3-(6-piperazin-1-yl-3-pyridinyl)hexan-2-yl]-3-pyridinyl]-N-pyrrolidin-3-ylacetamide
PubChem CID130295984
Molecular FormulaC54H76N10O3
Molecular Weight913.27 g/mol
Exact Mass912.61
IUPAC Name2-[5-[5-[5-[1-[2-[3-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]-2-pyridinyl]-2-methylpropyl]piperidin-4-yl]-2-pyridinyl]-2,3,5-trimethyl-3-(6-piperazin-1-yl-3-pyridinyl)hexan-2-yl]-3-pyridinyl]-N-pyrrolidin-3-ylacetamide
SMILESCC(C)(CC(C)(c1ccc(N2CCNCC2)nc1)C(C)(C)c1cncc(CC(=O)NC2CCNC2)c1)c1ccc(C2CCN(CC(C)(C)c3ncccc3CC(=O)N3CCC(O)C3)CC2)cn1
InChIInChI=1S/C54H76N10O3/c1-51(2,46-12-10-41(31-59-46)39-15-22-62(23-16-39)37-52(3,4)50-40(9-8-18-58-50)29-49(67)64-24-17-45(65)35-64)36-54(7,42-11-13-47(60-33-42)63-25-20-55-21-26-63)53(5,6)43-27-38(30-57-32-43)28-48(66)61-44-14-19-56-34-44/h8-13,18,27,30-33,39,44-45,55-56,65H,14-17,19-26,28-29,34-37H2,1-7H3,(H,61,66)
InChIKeyGDERAUWDWPHUKJ-UHFFFAOYSA-N
XLogP5.59
TPSA151.74 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.27
LogP ≤ 55.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 2-[5-[5-[5-[1-[2-[3-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]-2-pyridinyl]-2-methylpropyl]piperidin-4-yl]-2-pyridinyl]-2,3,5-trimethyl-3-(6-piperazin-1-yl-3-pyridinyl)hexan-2-yl]-3-pyridinyl]-N-pyrrolidin-3-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[5-[1-[2-[3-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]-2-pyridinyl]-2-methylpropyl]piperidin-4-yl]-2-pyridinyl]-2,3,5-trimethyl-3-(6-piperazin-1-yl-3-pyridinyl)hexan-2-yl]-3-pyridinyl]-N-pyrrolidin-3-ylacetamide?
The IUPAC name of 2-[5-[5-[5-[1-[2-[3-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]-2-pyridinyl]-2-methylpropyl]piperidin-4-yl]-2-pyridinyl]-2,3,5-trimethyl-3-(6-piperazin-1-yl-3-pyridinyl)hexan-2-yl]-3-pyridinyl]-N-pyrrolidin-3-ylacetamide (CID 130295984) is 2-[5-[5-[5-[1-[2-[3-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]-2-pyridinyl]-2-methylpropyl]piperidin-4-yl]-2-pyridinyl]-2,3,5-trimethyl-3-(6-piperazin-1-yl-3-pyridinyl)hexan-2-yl]-3-pyridinyl]-N-pyrrolidin-3-ylacetamide.
What is the SMILES notation for 2-[5-[5-[5-[1-[2-[3-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]-2-pyridinyl]-2-methylpropyl]piperidin-4-yl]-2-pyridinyl]-2,3,5-trimethyl-3-(6-piperazin-1-yl-3-pyridinyl)hexan-2-yl]-3-pyridinyl]-N-pyrrolidin-3-ylacetamide?
The canonical SMILES for 2-[5-[5-[5-[1-[2-[3-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]-2-pyridinyl]-2-methylpropyl]piperidin-4-yl]-2-pyridinyl]-2,3,5-trimethyl-3-(6-piperazin-1-yl-3-pyridinyl)hexan-2-yl]-3-pyridinyl]-N-pyrrolidin-3-ylacetamide is CC(C)(CC(C)(c1ccc(N2CCNCC2)nc1)C(C)(C)c1cncc(CC(=O)NC2CCNC2)c1)c1ccc(C2CCN(CC(C)(C)c3ncccc3CC(=O)N3CCC(O)C3)CC2)cn1.
What is the InChIKey of 2-[5-[5-[5-[1-[2-[3-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]-2-pyridinyl]-2-methylpropyl]piperidin-4-yl]-2-pyridinyl]-2,3,5-trimethyl-3-(6-piperazin-1-yl-3-pyridinyl)hexan-2-yl]-3-pyridinyl]-N-pyrrolidin-3-ylacetamide?
The InChIKey is GDERAUWDWPHUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H76N10O3/c1-51(2,46-12-10-41(31-59-46)39-15-22-62(23-16-39)37-52(3,4)50-40(9-8-18-58-50)29-49(67)64-24-17-45(65)35-64)36-54(7,42-11-13-47(60-33-42)63-25-20-55-21-26-63)53(5,6)43-27-38(30-57-32-43)28-48(66)61-44-14-19-56-34-44/h8-13,18,27,30-33,39,44-45,55-56,65H,14-17,19-26,28-29,34-37H2,1-7H3,(H,61,66).
What are the key properties of 2-[5-[5-[5-[1-[2-[3-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]-2-pyridinyl]-2-methylpropyl]piperidin-4-yl]-2-pyridinyl]-2,3,5-trimethyl-3-(6-piperazin-1-yl-3-pyridinyl)hexan-2-yl]-3-pyridinyl]-N-pyrrolidin-3-ylacetamide?
2-[5-[5-[5-[1-[2-[3-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]-2-pyridinyl]-2-methylpropyl]piperidin-4-yl]-2-pyridinyl]-2,3,5-trimethyl-3-(6-piperazin-1-yl-3-pyridinyl)hexan-2-yl]-3-pyridinyl]-N-pyrrolidin-3-ylacetamide has a molecular weight of 913.27 g/mol, XLogP of 5.59, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-[5-[1-[2-[3-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]-2-pyridinyl]-2-methylpropyl]piperidin-4-yl]-2-pyridinyl]-2,3,5-trimethyl-3-(6-piperazin-1-yl-3-pyridinyl)hexan-2-yl]-3-pyridinyl]-N-pyrrolidin-3-ylacetamide is sourced from PubChem (CID 130295984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).