benzyl 5-[6-[4-[[4-[2-[4-[5-[2-(2-carbamoylphenyl)-2-iminoethyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C56H67FN10O8 — CID 177118976

IUPACbenzyl 5-[6-[4-[[4-[2-[4-[5-[2-(2-carbamoylphenyl)-2-iminoethyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILES[H]/N=C(/Cc1ccc(F)c(C(=O)N2CCN(C(=O)CN3CCN(CC4CCN(C(=O)c5ncc(C6=CCCN(C(=O)OCc7ccccc7)C6)cc5NC(=O)OC(C)(C)C)CC4)CC3)CC2)c1)c1ccccc1C(N)=O
InChIInChI=1S/C56H67FN10O8/c1-56(2,3)75-54(72)61-48-32-42(41-12-9-19-67(35-41)55(73)74-37-39-10-5-4-6-11-39)33-60-50(48)53(71)65-20-17-38(18-21-65)34-62-22-24-63(25-23-62)36-49(68)64-26-28-66(29-27-64)52(70)45-30-40(15-16-46(45)57)31-47(58)43-13-7-8-14-44(43)51(59)69/h4-8,10-16,30,32-33,38,58H,9,17-29,31,34-37H2,1-3H3,(H2,59,69)(H,61,72)/b58-47-
InChIKeyRYWLLEZKHZXEDQ-QXXFGZCESA-N
MW1027.21 g/mol
LogP6.16
Rot. Bonds14

About benzyl 5-[6-[4-[[4-[2-[4-[5-[2-(2-carbamoylphenyl)-2-iminoethyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate

benzyl 5-[6-[4-[[4-[2-[4-[5-[2-(2-carbamoylphenyl)-2-iminoethyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 177118976) has the molecular formula C56H67FN10O8 and a molecular weight of 1027.21 g/mol. Its IUPAC name is benzyl 5-[6-[4-[[4-[2-[4-[5-[2-(2-carbamoylphenyl)-2-iminoethyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 5-[6-[4-[[4-[2-[4-[5-[2-(2-carbamoylphenyl)-2-iminoethyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID177118976
Molecular FormulaC56H67FN10O8
Molecular Weight1027.21 g/mol
Exact Mass1026.51
IUPAC Namebenzyl 5-[6-[4-[[4-[2-[4-[5-[2-(2-carbamoylphenyl)-2-iminoethyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILES[H]/N=C(/Cc1ccc(F)c(C(=O)N2CCN(C(=O)CN3CCN(CC4CCN(C(=O)c5ncc(C6=CCCN(C(=O)OCc7ccccc7)C6)cc5NC(=O)OC(C)(C)C)CC4)CC3)CC2)c1)c1ccccc1C(N)=O
InChIInChI=1S/C56H67FN10O8/c1-56(2,3)75-54(72)61-48-32-42(41-12-9-19-67(35-41)55(73)74-37-39-10-5-4-6-11-39)33-60-50(48)53(71)65-20-17-38(18-21-65)34-62-22-24-63(25-23-62)36-49(68)64-26-28-66(29-27-64)52(70)45-30-40(15-16-46(45)57)31-47(58)43-13-7-8-14-44(43)51(59)69/h4-8,10-16,30,32-33,38,58H,9,17-29,31,34-37H2,1-3H3,(H2,59,69)(H,61,72)/b58-47-
InChIKeyRYWLLEZKHZXEDQ-QXXFGZCESA-N
XLogP6.16
TPSA215.11 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001027.21
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze benzyl 5-[6-[4-[[4-[2-[4-[5-[2-(2-carbamoylphenyl)-2-iminoethyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
CID 91937628
methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
CID 91937654
methyl 3-[3-[[(3S)-1-[4-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]piperidine-3-carbonyl]amino]phenyl]benzoate
CID 172470607
Tert-butyl 4-(4-fluorophenyl)-3-[[2-[(pyridine-2-carbonylamino)methyl]phenyl]methoxy]piperidine-1-carboxylate
CID 53640864
((S)-1-{1-[5-(4-Fluoro-benzoyl)-pyridin-3-ylmethyl]-2-oxo-6-phenyl-1,2-dihydro-pyridin-3-ylcarbamoyl}-ethyl)-methyl-carbamic acid benzyl ester
CID 59200226
benzyl (2S)-4-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexanecarbonyl]-2-methylpiperazine-1-carboxylate
CID 67070345
benzyl (2R)-4-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexanecarbonyl]-2-methylpiperazine-1-carboxylate
CID 67070528
methyl 4-[5-amino-6-[[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]carbamoyl]-2-pyridinyl]-3-fluorobenzoate
CID 68162258
[(3S,5S)-5-amino-1-[3-[[3-amino-6-(5-carbamoyl-2-fluorophenyl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate
CID 68187581
[(3S,5S)-5-amino-1-[3-[[3-amino-6-[2-fluoro-5-(methylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate
CID 68187681
benzyl N-[6-[1-[2-(trifluoromethyl)benzoyl]piperazin-2-yl]-3-pyridinyl]carbamate
CID 69162950
benzyl N-[6-[3-(piperazine-1-carbonyl)-2-(trifluoromethyl)phenyl]pyridin-3-yl]carbamate
CID 69162951

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[6-[4-[[4-[2-[4-[5-[2-(2-carbamoylphenyl)-2-iminoethyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of benzyl 5-[6-[4-[[4-[2-[4-[5-[2-(2-carbamoylphenyl)-2-iminoethyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 177118976) is benzyl 5-[6-[4-[[4-[2-[4-[5-[2-(2-carbamoylphenyl)-2-iminoethyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl 5-[6-[4-[[4-[2-[4-[5-[2-(2-carbamoylphenyl)-2-iminoethyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for benzyl 5-[6-[4-[[4-[2-[4-[5-[2-(2-carbamoylphenyl)-2-iminoethyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate is [H]/N=C(/Cc1ccc(F)c(C(=O)N2CCN(C(=O)CN3CCN(CC4CCN(C(=O)c5ncc(C6=CCCN(C(=O)OCc7ccccc7)C6)cc5NC(=O)OC(C)(C)C)CC4)CC3)CC2)c1)c1ccccc1C(N)=O.
What is the InChIKey of benzyl 5-[6-[4-[[4-[2-[4-[5-[2-(2-carbamoylphenyl)-2-iminoethyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is RYWLLEZKHZXEDQ-QXXFGZCESA-N. The full InChI is InChI=1S/C56H67FN10O8/c1-56(2,3)75-54(72)61-48-32-42(41-12-9-19-67(35-41)55(73)74-37-39-10-5-4-6-11-39)33-60-50(48)53(71)65-20-17-38(18-21-65)34-62-22-24-63(25-23-62)36-49(68)64-26-28-66(29-27-64)52(70)45-30-40(15-16-46(45)57)31-47(58)43-13-7-8-14-44(43)51(59)69/h4-8,10-16,30,32-33,38,58H,9,17-29,31,34-37H2,1-3H3,(H2,59,69)(H,61,72)/b58-47-.
What are the key properties of benzyl 5-[6-[4-[[4-[2-[4-[5-[2-(2-carbamoylphenyl)-2-iminoethyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
benzyl 5-[6-[4-[[4-[2-[4-[5-[2-(2-carbamoylphenyl)-2-iminoethyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 1027.21 g/mol, XLogP of 6.16, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[6-[4-[[4-[2-[4-[5-[2-(2-carbamoylphenyl)-2-iminoethyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 177118976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).