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

C62H81F2N7O6 — CID 88927167

IUPAC2-N-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-N-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-4-fluoropyrrolidin-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)N1C[C@H](F)C[C@H]1CN(CCc1ccccc1)C(=O)c1ccc2cc(C(=O)N(CCc3ccccc3)C[C@@H]3C[C@@H](F)CN3C(=O)[C@@H](NC(=O)C(C)C)C3CCCCC3)ccc2c1)C1CCCCC1
InChIInChI=1S/C62H81F2N7O6/c1-41(2)57(72)66-55(45-21-13-7-14-22-45)61(76)70-37-51(63)35-53(70)39-68(31-29-43-17-9-5-10-18-43)59(74)49-27-25-48-34-50(28-26-47(48)33-49)60(75)69(32-30-44-19-11-6-12-20-44)40-54-36-52(64)38-71(54)62(77)56(46-23-15-8-16-24-46)67-58(73)42(3)65-4/h5-6,9-12,17-20,25-28,33-34,41-42,45-46,51-56,65H,7-8,13-16,21-24,29-32,35-40H2,1-4H3,(H,66,72)(H,67,73)/t42-,51+,52+,53-,54-,55-,56-/m0/s1
InChIKeyAOTBSIXNIJNXEL-HQHNWGEPSA-N
MW1058.37 g/mol
LogP8.48
Rot. Bonds21

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

2-N-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-N-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-4-fluoropyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide (PubChem CID 88927167) has the molecular formula C62H81F2N7O6 and a molecular weight of 1058.37 g/mol. Its IUPAC name is 2-N-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-N-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-4-fluoropyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide.

Molecular Properties

Compound Name2-N-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-N-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-4-fluoropyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide
PubChem CID88927167
Molecular FormulaC62H81F2N7O6
Molecular Weight1058.37 g/mol
Exact Mass1057.62
IUPAC Name2-N-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-N-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-4-fluoropyrrolidin-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)N1C[C@H](F)C[C@H]1CN(CCc1ccccc1)C(=O)c1ccc2cc(C(=O)N(CCc3ccccc3)C[C@@H]3C[C@@H](F)CN3C(=O)[C@@H](NC(=O)C(C)C)C3CCCCC3)ccc2c1)C1CCCCC1
InChIInChI=1S/C62H81F2N7O6/c1-41(2)57(72)66-55(45-21-13-7-14-22-45)61(76)70-37-51(63)35-53(70)39-68(31-29-43-17-9-5-10-18-43)59(74)49-27-25-48-34-50(28-26-47(48)33-49)60(75)69(32-30-44-19-11-6-12-20-44)40-54-36-52(64)38-71(54)62(77)56(46-23-15-8-16-24-46)67-58(73)42(3)65-4/h5-6,9-12,17-20,25-28,33-34,41-42,45-46,51-56,65H,7-8,13-16,21-24,29-32,35-40H2,1-4H3,(H,66,72)(H,67,73)/t42-,51+,52+,53-,54-,55-,56-/m0/s1
InChIKeyAOTBSIXNIJNXEL-HQHNWGEPSA-N
XLogP8.48
TPSA151.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001058.37
LogP ≤ 58.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-N-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-N-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-4-fluoropyrrolidin-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,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-N-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-4-fluoropyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide?
The IUPAC name of 2-N-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-N-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-4-fluoropyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide (CID 88927167) is 2-N-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-N-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-4-fluoropyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide.
What is the SMILES notation for 2-N-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-N-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-4-fluoropyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide?
The canonical SMILES for 2-N-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-N-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-4-fluoropyrrolidin-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)N1C[C@H](F)C[C@H]1CN(CCc1ccccc1)C(=O)c1ccc2cc(C(=O)N(CCc3ccccc3)C[C@@H]3C[C@@H](F)CN3C(=O)[C@@H](NC(=O)C(C)C)C3CCCCC3)ccc2c1)C1CCCCC1.
What is the InChIKey of 2-N-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-N-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-4-fluoropyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide?
The InChIKey is AOTBSIXNIJNXEL-HQHNWGEPSA-N. The full InChI is InChI=1S/C62H81F2N7O6/c1-41(2)57(72)66-55(45-21-13-7-14-22-45)61(76)70-37-51(63)35-53(70)39-68(31-29-43-17-9-5-10-18-43)59(74)49-27-25-48-34-50(28-26-47(48)33-49)60(75)69(32-30-44-19-11-6-12-20-44)40-54-36-52(64)38-71(54)62(77)56(46-23-15-8-16-24-46)67-58(73)42(3)65-4/h5-6,9-12,17-20,25-28,33-34,41-42,45-46,51-56,65H,7-8,13-16,21-24,29-32,35-40H2,1-4H3,(H,66,72)(H,67,73)/t42-,51+,52+,53-,54-,55-,56-/m0/s1.
What are the key properties of 2-N-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-N-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-4-fluoropyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide?
2-N-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-N-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-4-fluoropyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide has a molecular weight of 1058.37 g/mol, XLogP of 8.48, 21 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-N-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-4-fluoropyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide is sourced from PubChem (CID 88927167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).