N-(2-cyclohexa-1,3-dien-1-ylethyl)-N-[[(2S)-1-[3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]benzamide

C66H92N8O6 — CID 143577710

IUPACN-(2-cyclohexa-1,3-dien-1-ylethyl)-N-[[(2S)-1-[3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]benzamide
SMILESCN[C@@H](C)C(=O)NC(CC1CCCCC1)C(=O)N1CCC[C@H]1CN(CCC1=CC=CCC1)C(=O)c1ccc(-c2ccc(C(=O)N(CCc3ccccc3)C[C@@H]3CCCN3C(=O)C(CC3CCCCC3)NC(=O)[C@H](C)NC)cc2)cc1
InChIInChI=1S/C66H92N8O6/c1-47(67-3)61(75)69-59(43-51-23-13-7-14-24-51)65(79)73-39-17-27-57(73)45-71(41-37-49-19-9-5-10-20-49)63(77)55-33-29-53(30-34-55)54-31-35-56(36-32-54)64(78)72(42-38-50-21-11-6-12-22-50)46-58-28-18-40-74(58)66(80)60(70-62(76)48(2)68-4)44-52-25-15-8-16-26-52/h5-6,9-11,19-21,29-36,47-48,51-52,57-60,67-68H,7-8,12-18,22-28,37-46H2,1-4H3,(H,69,75)(H,70,76)/t47-,48-,57-,58-,59?,60?/m0/s1
InChIKeyYYNUOZIBDFQKEY-ORLIONPVSA-N
MW1093.51 g/mol
LogP9.26
Rot. Bonds25

About N-(2-cyclohexa-1,3-dien-1-ylethyl)-N-[[(2S)-1-[3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]benzamide

N-(2-cyclohexa-1,3-dien-1-ylethyl)-N-[[(2S)-1-[3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]benzamide (PubChem CID 143577710) has the molecular formula C66H92N8O6 and a molecular weight of 1093.51 g/mol. Its IUPAC name is N-(2-cyclohexa-1,3-dien-1-ylethyl)-N-[[(2S)-1-[3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]benzamide.

Molecular Properties

Compound NameN-(2-cyclohexa-1,3-dien-1-ylethyl)-N-[[(2S)-1-[3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]benzamide
PubChem CID143577710
Molecular FormulaC66H92N8O6
Molecular Weight1093.51 g/mol
Exact Mass1092.71
IUPAC NameN-(2-cyclohexa-1,3-dien-1-ylethyl)-N-[[(2S)-1-[3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]benzamide
SMILESCN[C@@H](C)C(=O)NC(CC1CCCCC1)C(=O)N1CCC[C@H]1CN(CCC1=CC=CCC1)C(=O)c1ccc(-c2ccc(C(=O)N(CCc3ccccc3)C[C@@H]3CCCN3C(=O)C(CC3CCCCC3)NC(=O)[C@H](C)NC)cc2)cc1
InChIInChI=1S/C66H92N8O6/c1-47(67-3)61(75)69-59(43-51-23-13-7-14-24-51)65(79)73-39-17-27-57(73)45-71(41-37-49-19-9-5-10-20-49)63(77)55-33-29-53(30-34-55)54-31-35-56(36-32-54)64(78)72(42-38-50-21-11-6-12-22-50)46-58-28-18-40-74(58)66(80)60(70-62(76)48(2)68-4)44-52-25-15-8-16-26-52/h5-6,9-11,19-21,29-36,47-48,51-52,57-60,67-68H,7-8,12-18,22-28,37-46H2,1-4H3,(H,69,75)(H,70,76)/t47-,48-,57-,58-,59?,60?/m0/s1
InChIKeyYYNUOZIBDFQKEY-ORLIONPVSA-N
XLogP9.26
TPSA163.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001093.51
LogP ≤ 59.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-(2-cyclohexa-1,3-dien-1-ylethyl)-N-[[(2S)-1-[3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]benzamide with MolForge

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Related Compounds

(2S)-N-[(2S)-3-cyclohexyl-1-oxo-1-[(2S)-2-[[2-phenylethyl(propanoyl)amino]methyl]pyrrolidin-1-yl]propan-2-yl]-2-(methylamino)propanamide
CID 58756377
N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide
CID 59423149
N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide
CID 88926962
N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-4-pyrrol-1-ylbenzamide
CID 58756362
4-(aminomethyl)-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide
CID 15947861
N-[[(2S)-1-[(2S,5S)-2-cyclopropyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[(2S)-2-cyclopropyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide
CID 58341073
N-[[(2S)-1-[(2S,5S)-5-(methylamino)-4-oxo-2-phenylhexanoyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide
CID 58341119
N-[2-[[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide
CID 44609787
N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]-4-[4-[[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide
CID 44609477
4-[4-[[(2S,4R)-4-amino-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-iodopropanoyl]amino]acetyl]piperidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,4R)-4-amino-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperidin-2-yl]methyl]-N-(2-phenylethyl)benzamide
CID 163469078
6-N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl]-2-N-[[(2R)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide
CID 44608344
N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-2-[4-[4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]-1,3-thiazol-2-yl]phenyl]phenyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 88927066

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclohexa-1,3-dien-1-ylethyl)-N-[[(2S)-1-[3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]benzamide?
The IUPAC name of N-(2-cyclohexa-1,3-dien-1-ylethyl)-N-[[(2S)-1-[3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]benzamide (CID 143577710) is N-(2-cyclohexa-1,3-dien-1-ylethyl)-N-[[(2S)-1-[3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]benzamide.
What is the SMILES notation for N-(2-cyclohexa-1,3-dien-1-ylethyl)-N-[[(2S)-1-[3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]benzamide?
The canonical SMILES for N-(2-cyclohexa-1,3-dien-1-ylethyl)-N-[[(2S)-1-[3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]benzamide is CN[C@@H](C)C(=O)NC(CC1CCCCC1)C(=O)N1CCC[C@H]1CN(CCC1=CC=CCC1)C(=O)c1ccc(-c2ccc(C(=O)N(CCc3ccccc3)C[C@@H]3CCCN3C(=O)C(CC3CCCCC3)NC(=O)[C@H](C)NC)cc2)cc1.
What is the InChIKey of N-(2-cyclohexa-1,3-dien-1-ylethyl)-N-[[(2S)-1-[3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]benzamide?
The InChIKey is YYNUOZIBDFQKEY-ORLIONPVSA-N. The full InChI is InChI=1S/C66H92N8O6/c1-47(67-3)61(75)69-59(43-51-23-13-7-14-24-51)65(79)73-39-17-27-57(73)45-71(41-37-49-19-9-5-10-20-49)63(77)55-33-29-53(30-34-55)54-31-35-56(36-32-54)64(78)72(42-38-50-21-11-6-12-22-50)46-58-28-18-40-74(58)66(80)60(70-62(76)48(2)68-4)44-52-25-15-8-16-26-52/h5-6,9-11,19-21,29-36,47-48,51-52,57-60,67-68H,7-8,12-18,22-28,37-46H2,1-4H3,(H,69,75)(H,70,76)/t47-,48-,57-,58-,59?,60?/m0/s1.
What are the key properties of N-(2-cyclohexa-1,3-dien-1-ylethyl)-N-[[(2S)-1-[3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]benzamide?
N-(2-cyclohexa-1,3-dien-1-ylethyl)-N-[[(2S)-1-[3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]benzamide has a molecular weight of 1093.51 g/mol, XLogP of 9.26, 25 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclohexa-1,3-dien-1-ylethyl)-N-[[(2S)-1-[3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]benzamide is sourced from PubChem (CID 143577710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).