N-[[2-[5-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methyl]-4-[4-[[2-[5-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methylcarbamoyl]phenyl]benzamide

C70H82F2N10O6 — CID 76534451

IUPACN-[[2-[5-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methyl]-4-[4-[[2-[5-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methylcarbamoyl]phenyl]benzamide
SMILESCNC(C)C(=O)NC(C(=O)N1CCCC1c1cncc(-c2ccc(F)cc2CNC(=O)c2ccc(-c3ccc(C(=O)NCc4cc(F)ccc4-c4cncc(C5CCCN5C(=O)C(NC(=O)C(C)NC)C5CCCCC5)c4)cc3)cc2)c1)C1CCCCC1
InChIInChI=1S/C70H82F2N10O6/c1-43(73-3)65(83)79-63(47-13-7-5-8-14-47)69(87)81-31-11-17-61(81)55-33-51(37-75-39-55)59-29-27-57(71)35-53(59)41-77-67(85)49-23-19-45(20-24-49)46-21-25-50(26-22-46)68(86)78-42-54-36-58(72)28-30-60(54)52-34-56(40-76-38-52)62-18-12-32-82(62)70(88)64(48-15-9-6-10-16-48)80-66(84)44(2)74-4/h19-30,33-40,43-44,47-48,61-64,73-74H,5-18,31-32,41-42H2,1-4H3,(H,77,85)(H,78,86)(H,79,83)(H,80,84)
InChIKeyMZOSJSCTFRNVMS-UHFFFAOYSA-N
MW1197.49 g/mol
LogP10.29
Rot. Bonds21

About N-[[2-[5-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methyl]-4-[4-[[2-[5-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methylcarbamoyl]phenyl]benzamide

N-[[2-[5-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methyl]-4-[4-[[2-[5-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methylcarbamoyl]phenyl]benzamide (PubChem CID 76534451) has the molecular formula C70H82F2N10O6 and a molecular weight of 1197.49 g/mol. Its IUPAC name is N-[[2-[5-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methyl]-4-[4-[[2-[5-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methylcarbamoyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[[2-[5-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methyl]-4-[4-[[2-[5-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methylcarbamoyl]phenyl]benzamide
PubChem CID76534451
Molecular FormulaC70H82F2N10O6
Molecular Weight1197.49 g/mol
Exact Mass1196.64
IUPAC NameN-[[2-[5-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methyl]-4-[4-[[2-[5-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methylcarbamoyl]phenyl]benzamide
SMILESCNC(C)C(=O)NC(C(=O)N1CCCC1c1cncc(-c2ccc(F)cc2CNC(=O)c2ccc(-c3ccc(C(=O)NCc4cc(F)ccc4-c4cncc(C5CCCN5C(=O)C(NC(=O)C(C)NC)C5CCCCC5)c4)cc3)cc2)c1)C1CCCCC1
InChIInChI=1S/C70H82F2N10O6/c1-43(73-3)65(83)79-63(47-13-7-5-8-14-47)69(87)81-31-11-17-61(81)55-33-51(37-75-39-55)59-29-27-57(71)35-53(59)41-77-67(85)49-23-19-45(20-24-49)46-21-25-50(26-22-46)68(86)78-42-54-36-58(72)28-30-60(54)52-34-56(40-76-38-52)62-18-12-32-82(62)70(88)64(48-15-9-6-10-16-48)80-66(84)44(2)74-4/h19-30,33-40,43-44,47-48,61-64,73-74H,5-18,31-32,41-42H2,1-4H3,(H,77,85)(H,78,86)(H,79,83)(H,80,84)
InChIKeyMZOSJSCTFRNVMS-UHFFFAOYSA-N
XLogP10.29
TPSA206.86 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001197.49
LogP ≤ 510.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze N-[[2-[5-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methyl]-4-[4-[[2-[5-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methylcarbamoyl]phenyl]benzamide with MolForge

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Related Compounds

(2S)-N-[(1S)-2-[(2S)-2-[5-(4-tert-butylphenyl)-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 66889163
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-(4-fluoro-N-methylanilino)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 24857541
5-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[6-[[5-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-2-fluorobenzoyl]amino]hexyl]-2-fluorobenzamide
CID 57388838
(2S)-N-[(1S)-2-[(2S)-2-[5-(1-benzofuran-3-yl)-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 66888978
N-[1-cyclohexyl-2-[2-[5-[3-(2-fluoro-3-methylbutan-2-yl)-5-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 162555280
N-[1-cyclohexyl-2-[2-[5-[2-methyl-5-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide
CID 58111951
N-[(5S)-6-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]-4-[4-[[(5S)-6-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-6-oxo-5-[[(2S)-2-(tritritiomethylamino)propanoyl]amino]hexyl]carbamoyl]phenyl]benzamide
CID 53374876
N-[1-cyclohexyl-2-[2-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 25066773
N-[1-cyclohexyl-2-[2-[5-(2,3-dihydroindol-1-yl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 25064715
N-[1-cyclohexyl-2-[2-[5-(3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 66890341
(2S)-N-[(1S)-2-[(2S)-2-[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;dichloromethane
CID 159313002
N-[1-cyclohexyl-2-[2-[5-(4-fluorophenyl)-3,4-dihydroquinolin-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;molecular hydrogen
CID 143657078

Frequently Asked Questions

What is the IUPAC name of N-[[2-[5-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methyl]-4-[4-[[2-[5-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methylcarbamoyl]phenyl]benzamide?
The IUPAC name of N-[[2-[5-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methyl]-4-[4-[[2-[5-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methylcarbamoyl]phenyl]benzamide (CID 76534451) is N-[[2-[5-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methyl]-4-[4-[[2-[5-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methylcarbamoyl]phenyl]benzamide.
What is the SMILES notation for N-[[2-[5-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methyl]-4-[4-[[2-[5-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methylcarbamoyl]phenyl]benzamide?
The canonical SMILES for N-[[2-[5-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methyl]-4-[4-[[2-[5-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methylcarbamoyl]phenyl]benzamide is CNC(C)C(=O)NC(C(=O)N1CCCC1c1cncc(-c2ccc(F)cc2CNC(=O)c2ccc(-c3ccc(C(=O)NCc4cc(F)ccc4-c4cncc(C5CCCN5C(=O)C(NC(=O)C(C)NC)C5CCCCC5)c4)cc3)cc2)c1)C1CCCCC1.
What is the InChIKey of N-[[2-[5-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methyl]-4-[4-[[2-[5-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methylcarbamoyl]phenyl]benzamide?
The InChIKey is MZOSJSCTFRNVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H82F2N10O6/c1-43(73-3)65(83)79-63(47-13-7-5-8-14-47)69(87)81-31-11-17-61(81)55-33-51(37-75-39-55)59-29-27-57(71)35-53(59)41-77-67(85)49-23-19-45(20-24-49)46-21-25-50(26-22-46)68(86)78-42-54-36-58(72)28-30-60(54)52-34-56(40-76-38-52)62-18-12-32-82(62)70(88)64(48-15-9-6-10-16-48)80-66(84)44(2)74-4/h19-30,33-40,43-44,47-48,61-64,73-74H,5-18,31-32,41-42H2,1-4H3,(H,77,85)(H,78,86)(H,79,83)(H,80,84).
What are the key properties of N-[[2-[5-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methyl]-4-[4-[[2-[5-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methylcarbamoyl]phenyl]benzamide?
N-[[2-[5-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methyl]-4-[4-[[2-[5-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methylcarbamoyl]phenyl]benzamide has a molecular weight of 1197.49 g/mol, XLogP of 10.29, 21 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[5-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methyl]-4-[4-[[2-[5-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methylcarbamoyl]phenyl]benzamide is sourced from PubChem (CID 76534451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).