5-[[4-[[1-[2-[1-[3-carboxy-5-[(2-fluorobenzoyl)amino]-2-pyridinyl]piperidin-4-yl]ethyl]piperidin-4-yl]methyl]benzoyl]amino]-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid

C49H59FN8O6 — CID 155075257

IUPAC5-[[4-[[1-[2-[1-[3-carboxy-5-[(2-fluorobenzoyl)amino]-2-pyridinyl]piperidin-4-yl]ethyl]piperidin-4-yl]methyl]benzoyl]amino]-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid
SMILESO=C(Nc1cnc(N2CCC(N3CCCCC3)CC2)c(C(=O)O)c1)c1ccc(CC2CCN(CCC3CCN(c4ncc(NC(=O)c5ccccc5F)cc4C(=O)O)CC3)CC2)cc1
InChIInChI=1S/C49H59FN8O6/c50-43-7-3-2-6-40(43)47(60)54-38-30-42(49(63)64)44(52-32-38)57-24-15-33(16-25-57)12-21-55-22-13-35(14-23-55)28-34-8-10-36(11-9-34)46(59)53-37-29-41(48(61)62)45(51-31-37)58-26-17-39(18-27-58)56-19-4-1-5-20-56/h2-3,6-11,29-33,35,39H,1,4-5,12-28H2,(H,53,59)(H,54,60)(H,61,62)(H,63,64)
InChIKeyOECWDUGRSCPFCH-UHFFFAOYSA-N
MW875.06 g/mol
LogP7.53
Rot. Bonds14

About 5-[[4-[[1-[2-[1-[3-carboxy-5-[(2-fluorobenzoyl)amino]-2-pyridinyl]piperidin-4-yl]ethyl]piperidin-4-yl]methyl]benzoyl]amino]-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid

5-[[4-[[1-[2-[1-[3-carboxy-5-[(2-fluorobenzoyl)amino]-2-pyridinyl]piperidin-4-yl]ethyl]piperidin-4-yl]methyl]benzoyl]amino]-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid (PubChem CID 155075257) has the molecular formula C49H59FN8O6 and a molecular weight of 875.06 g/mol. Its IUPAC name is 5-[[4-[[1-[2-[1-[3-carboxy-5-[(2-fluorobenzoyl)amino]-2-pyridinyl]piperidin-4-yl]ethyl]piperidin-4-yl]methyl]benzoyl]amino]-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[[1-[2-[1-[3-carboxy-5-[(2-fluorobenzoyl)amino]-2-pyridinyl]piperidin-4-yl]ethyl]piperidin-4-yl]methyl]benzoyl]amino]-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid
PubChem CID155075257
Molecular FormulaC49H59FN8O6
Molecular Weight875.06 g/mol
Exact Mass874.45
IUPAC Name5-[[4-[[1-[2-[1-[3-carboxy-5-[(2-fluorobenzoyl)amino]-2-pyridinyl]piperidin-4-yl]ethyl]piperidin-4-yl]methyl]benzoyl]amino]-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid
SMILESO=C(Nc1cnc(N2CCC(N3CCCCC3)CC2)c(C(=O)O)c1)c1ccc(CC2CCN(CCC3CCN(c4ncc(NC(=O)c5ccccc5F)cc4C(=O)O)CC3)CC2)cc1
InChIInChI=1S/C49H59FN8O6/c50-43-7-3-2-6-40(43)47(60)54-38-30-42(49(63)64)44(52-32-38)57-24-15-33(16-25-57)12-21-55-22-13-35(14-23-55)28-34-8-10-36(11-9-34)46(59)53-37-29-41(48(61)62)45(51-31-37)58-26-17-39(18-27-58)56-19-4-1-5-20-56/h2-3,6-11,29-33,35,39H,1,4-5,12-28H2,(H,53,59)(H,54,60)(H,61,62)(H,63,64)
InChIKeyOECWDUGRSCPFCH-UHFFFAOYSA-N
XLogP7.53
TPSA171.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.06
LogP ≤ 57.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 5-[[4-[[1-[2-[1-[3-carboxy-5-[(2-fluorobenzoyl)amino]-2-pyridinyl]piperidin-4-yl]ethyl]piperidin-4-yl]methyl]benzoyl]amino]-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[1-[2-[1-[3-carboxy-5-[(2-fluorobenzoyl)amino]-2-pyridinyl]piperidin-4-yl]ethyl]piperidin-4-yl]methyl]benzoyl]amino]-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid?
The IUPAC name of 5-[[4-[[1-[2-[1-[3-carboxy-5-[(2-fluorobenzoyl)amino]-2-pyridinyl]piperidin-4-yl]ethyl]piperidin-4-yl]methyl]benzoyl]amino]-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid (CID 155075257) is 5-[[4-[[1-[2-[1-[3-carboxy-5-[(2-fluorobenzoyl)amino]-2-pyridinyl]piperidin-4-yl]ethyl]piperidin-4-yl]methyl]benzoyl]amino]-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[[4-[[1-[2-[1-[3-carboxy-5-[(2-fluorobenzoyl)amino]-2-pyridinyl]piperidin-4-yl]ethyl]piperidin-4-yl]methyl]benzoyl]amino]-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-[[4-[[1-[2-[1-[3-carboxy-5-[(2-fluorobenzoyl)amino]-2-pyridinyl]piperidin-4-yl]ethyl]piperidin-4-yl]methyl]benzoyl]amino]-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid is O=C(Nc1cnc(N2CCC(N3CCCCC3)CC2)c(C(=O)O)c1)c1ccc(CC2CCN(CCC3CCN(c4ncc(NC(=O)c5ccccc5F)cc4C(=O)O)CC3)CC2)cc1.
What is the InChIKey of 5-[[4-[[1-[2-[1-[3-carboxy-5-[(2-fluorobenzoyl)amino]-2-pyridinyl]piperidin-4-yl]ethyl]piperidin-4-yl]methyl]benzoyl]amino]-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid?
The InChIKey is OECWDUGRSCPFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H59FN8O6/c50-43-7-3-2-6-40(43)47(60)54-38-30-42(49(63)64)44(52-32-38)57-24-15-33(16-25-57)12-21-55-22-13-35(14-23-55)28-34-8-10-36(11-9-34)46(59)53-37-29-41(48(61)62)45(51-31-37)58-26-17-39(18-27-58)56-19-4-1-5-20-56/h2-3,6-11,29-33,35,39H,1,4-5,12-28H2,(H,53,59)(H,54,60)(H,61,62)(H,63,64).
What are the key properties of 5-[[4-[[1-[2-[1-[3-carboxy-5-[(2-fluorobenzoyl)amino]-2-pyridinyl]piperidin-4-yl]ethyl]piperidin-4-yl]methyl]benzoyl]amino]-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid?
5-[[4-[[1-[2-[1-[3-carboxy-5-[(2-fluorobenzoyl)amino]-2-pyridinyl]piperidin-4-yl]ethyl]piperidin-4-yl]methyl]benzoyl]amino]-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid has a molecular weight of 875.06 g/mol, XLogP of 7.53, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[1-[2-[1-[3-carboxy-5-[(2-fluorobenzoyl)amino]-2-pyridinyl]piperidin-4-yl]ethyl]piperidin-4-yl]methyl]benzoyl]amino]-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 155075257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).