2-N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-N-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide

C62H79F4N7O6 — CID 88927139

IUPAC2-N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-N-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1CN(CCc1ccccc1)C(=O)c1ccc2cc(C(=O)N(CCc3ccccc3)C[C@@H]3CC(F)(F)CN3C(=O)[C@@H](NC(=O)C(C)C)C3CCCCC3)ccc2c1)C1CCCCC1
InChIInChI=1S/C62H79F4N7O6/c1-41(2)55(74)68-53(45-21-13-7-14-22-45)59(78)72-39-61(63,64)35-51(72)37-70(31-29-43-17-9-5-10-18-43)57(76)49-27-25-48-34-50(28-26-47(48)33-49)58(77)71(32-30-44-19-11-6-12-20-44)38-52-36-62(65,66)40-73(52)60(79)54(46-23-15-8-16-24-46)69-56(75)42(3)67-4/h5-6,9-12,17-20,25-28,33-34,41-42,45-46,51-54,67H,7-8,13-16,21-24,29-32,35-40H2,1-4H3,(H,68,74)(H,69,75)/t42-,51-,52-,53-,54-/m0/s1
InChIKeyWBCAMEVHOJGFEN-ADSXYYFZSA-N
MW1094.35 g/mol
LogP9.08
Rot. Bonds21

About 2-N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-N-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide

2-N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-N-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide (PubChem CID 88927139) has the molecular formula C62H79F4N7O6 and a molecular weight of 1094.35 g/mol. Its IUPAC name is 2-N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-N-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide.

Molecular Properties

Compound Name2-N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-N-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide
PubChem CID88927139
Molecular FormulaC62H79F4N7O6
Molecular Weight1094.35 g/mol
Exact Mass1093.60
IUPAC Name2-N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-N-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1CN(CCc1ccccc1)C(=O)c1ccc2cc(C(=O)N(CCc3ccccc3)C[C@@H]3CC(F)(F)CN3C(=O)[C@@H](NC(=O)C(C)C)C3CCCCC3)ccc2c1)C1CCCCC1
InChIInChI=1S/C62H79F4N7O6/c1-41(2)55(74)68-53(45-21-13-7-14-22-45)59(78)72-39-61(63,64)35-51(72)37-70(31-29-43-17-9-5-10-18-43)57(76)49-27-25-48-34-50(28-26-47(48)33-49)58(77)71(32-30-44-19-11-6-12-20-44)38-52-36-62(65,66)40-73(52)60(79)54(46-23-15-8-16-24-46)69-56(75)42(3)67-4/h5-6,9-12,17-20,25-28,33-34,41-42,45-46,51-54,67H,7-8,13-16,21-24,29-32,35-40H2,1-4H3,(H,68,74)(H,69,75)/t42-,51-,52-,53-,54-/m0/s1
InChIKeyWBCAMEVHOJGFEN-ADSXYYFZSA-N
XLogP9.08
TPSA151.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001094.35
LogP ≤ 59.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-N-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-N-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide?
The IUPAC name of 2-N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-N-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide (CID 88927139) is 2-N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-N-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide.
What is the SMILES notation for 2-N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-N-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide?
The canonical SMILES for 2-N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-N-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1CN(CCc1ccccc1)C(=O)c1ccc2cc(C(=O)N(CCc3ccccc3)C[C@@H]3CC(F)(F)CN3C(=O)[C@@H](NC(=O)C(C)C)C3CCCCC3)ccc2c1)C1CCCCC1.
What is the InChIKey of 2-N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-N-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide?
The InChIKey is WBCAMEVHOJGFEN-ADSXYYFZSA-N. The full InChI is InChI=1S/C62H79F4N7O6/c1-41(2)55(74)68-53(45-21-13-7-14-22-45)59(78)72-39-61(63,64)35-51(72)37-70(31-29-43-17-9-5-10-18-43)57(76)49-27-25-48-34-50(28-26-47(48)33-49)58(77)71(32-30-44-19-11-6-12-20-44)38-52-36-62(65,66)40-73(52)60(79)54(46-23-15-8-16-24-46)69-56(75)42(3)67-4/h5-6,9-12,17-20,25-28,33-34,41-42,45-46,51-54,67H,7-8,13-16,21-24,29-32,35-40H2,1-4H3,(H,68,74)(H,69,75)/t42-,51-,52-,53-,54-/m0/s1.
What are the key properties of 2-N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-N-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide?
2-N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-N-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide has a molecular weight of 1094.35 g/mol, XLogP of 9.08, 21 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-N-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide is sourced from PubChem (CID 88927139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).