5-[2-(2-carbamoylphenyl)-2-iminoethyl]-N-[2-[[2-[4-[[1-[5-(3-ethylphenyl)-3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]acetyl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]ethyl]-2-fluorobenzamide

C51H60FN11O6 — CID 176580091

IUPAC5-[2-(2-carbamoylphenyl)-2-iminoethyl]-N-[2-[[2-[4-[[1-[5-(3-ethylphenyl)-3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]acetyl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]ethyl]-2-fluorobenzamide
SMILES[H]/N=C(\Cc1ccc(F)c(C(=O)NCCNC(=O)CN2CCN(CC3CCN(C(=O)c4ncc(-c5cccc(CC)c5)cc4NC(=O)CNCc4cc(C)no4)CC3)CC2)c1)c1ccccc1C(N)=O
InChIInChI=1S/C51H60FN11O6/c1-3-34-7-6-8-37(24-34)38-27-45(59-46(64)30-55-29-39-23-33(2)60-69-39)48(58-28-38)51(68)63-17-13-35(14-18-63)31-61-19-21-62(22-20-61)32-47(65)56-15-16-57-50(67)42-25-36(11-12-43(42)52)26-44(53)40-9-4-5-10-41(40)49(54)66/h4-12,23-25,27-28,35,53,55H,3,13-22,26,29-32H2,1-2H3,(H2,54,66)(H,56,65)(H,57,67)(H,59,64)/b53-44+
InChIKeyBFSDPQAUAPTUIH-FVHAFUQPSA-N
MW942.11 g/mol
LogP4.20
Rot. Bonds20

About 5-[2-(2-carbamoylphenyl)-2-iminoethyl]-N-[2-[[2-[4-[[1-[5-(3-ethylphenyl)-3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]acetyl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]ethyl]-2-fluorobenzamide

5-[2-(2-carbamoylphenyl)-2-iminoethyl]-N-[2-[[2-[4-[[1-[5-(3-ethylphenyl)-3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]acetyl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]ethyl]-2-fluorobenzamide (PubChem CID 176580091) has the molecular formula C51H60FN11O6 and a molecular weight of 942.11 g/mol. Its IUPAC name is 5-[2-(2-carbamoylphenyl)-2-iminoethyl]-N-[2-[[2-[4-[[1-[5-(3-ethylphenyl)-3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]acetyl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]ethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-(2-carbamoylphenyl)-2-iminoethyl]-N-[2-[[2-[4-[[1-[5-(3-ethylphenyl)-3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]acetyl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]ethyl]-2-fluorobenzamide
PubChem CID176580091
Molecular FormulaC51H60FN11O6
Molecular Weight942.11 g/mol
Exact Mass941.47
IUPAC Name5-[2-(2-carbamoylphenyl)-2-iminoethyl]-N-[2-[[2-[4-[[1-[5-(3-ethylphenyl)-3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]acetyl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]ethyl]-2-fluorobenzamide
SMILES[H]/N=C(\Cc1ccc(F)c(C(=O)NCCNC(=O)CN2CCN(CC3CCN(C(=O)c4ncc(-c5cccc(CC)c5)cc4NC(=O)CNCc4cc(C)no4)CC3)CC2)c1)c1ccccc1C(N)=O
InChIInChI=1S/C51H60FN11O6/c1-3-34-7-6-8-37(24-34)38-27-45(59-46(64)30-55-29-39-23-33(2)60-69-39)48(58-28-38)51(68)63-17-13-35(14-18-63)31-61-19-21-62(22-20-61)32-47(65)56-15-16-57-50(67)42-25-36(11-12-43(42)52)26-44(53)40-9-4-5-10-41(40)49(54)66/h4-12,23-25,27-28,35,53,55H,3,13-22,26,29-32H2,1-2H3,(H2,54,66)(H,56,65)(H,57,67)(H,59,64)/b53-44+
InChIKeyBFSDPQAUAPTUIH-FVHAFUQPSA-N
XLogP4.20
TPSA231.98 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500942.11
LogP ≤ 54.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-[2-(2-carbamoylphenyl)-2-iminoethyl]-N-[2-[[2-[4-[[1-[5-(3-ethylphenyl)-3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]acetyl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]ethyl]-2-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-carbamoylphenyl)-2-iminoethyl]-N-[2-[[2-[4-[[1-[5-(3-ethylphenyl)-3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]acetyl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]ethyl]-2-fluorobenzamide?
The IUPAC name of 5-[2-(2-carbamoylphenyl)-2-iminoethyl]-N-[2-[[2-[4-[[1-[5-(3-ethylphenyl)-3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]acetyl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]ethyl]-2-fluorobenzamide (CID 176580091) is 5-[2-(2-carbamoylphenyl)-2-iminoethyl]-N-[2-[[2-[4-[[1-[5-(3-ethylphenyl)-3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]acetyl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]ethyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[2-(2-carbamoylphenyl)-2-iminoethyl]-N-[2-[[2-[4-[[1-[5-(3-ethylphenyl)-3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]acetyl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]ethyl]-2-fluorobenzamide?
The canonical SMILES for 5-[2-(2-carbamoylphenyl)-2-iminoethyl]-N-[2-[[2-[4-[[1-[5-(3-ethylphenyl)-3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]acetyl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]ethyl]-2-fluorobenzamide is [H]/N=C(\Cc1ccc(F)c(C(=O)NCCNC(=O)CN2CCN(CC3CCN(C(=O)c4ncc(-c5cccc(CC)c5)cc4NC(=O)CNCc4cc(C)no4)CC3)CC2)c1)c1ccccc1C(N)=O.
What is the InChIKey of 5-[2-(2-carbamoylphenyl)-2-iminoethyl]-N-[2-[[2-[4-[[1-[5-(3-ethylphenyl)-3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]acetyl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]ethyl]-2-fluorobenzamide?
The InChIKey is BFSDPQAUAPTUIH-FVHAFUQPSA-N. The full InChI is InChI=1S/C51H60FN11O6/c1-3-34-7-6-8-37(24-34)38-27-45(59-46(64)30-55-29-39-23-33(2)60-69-39)48(58-28-38)51(68)63-17-13-35(14-18-63)31-61-19-21-62(22-20-61)32-47(65)56-15-16-57-50(67)42-25-36(11-12-43(42)52)26-44(53)40-9-4-5-10-41(40)49(54)66/h4-12,23-25,27-28,35,53,55H,3,13-22,26,29-32H2,1-2H3,(H2,54,66)(H,56,65)(H,57,67)(H,59,64)/b53-44+.
What are the key properties of 5-[2-(2-carbamoylphenyl)-2-iminoethyl]-N-[2-[[2-[4-[[1-[5-(3-ethylphenyl)-3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]acetyl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]ethyl]-2-fluorobenzamide?
5-[2-(2-carbamoylphenyl)-2-iminoethyl]-N-[2-[[2-[4-[[1-[5-(3-ethylphenyl)-3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]acetyl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]ethyl]-2-fluorobenzamide has a molecular weight of 942.11 g/mol, XLogP of 4.20, 20 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-carbamoylphenyl)-2-iminoethyl]-N-[2-[[2-[4-[[1-[5-(3-ethylphenyl)-3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]acetyl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]ethyl]-2-fluorobenzamide is sourced from PubChem (CID 176580091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).