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

C62H80F4N8O6 — CID 88927162

IUPAC2-N,6-N-bis[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]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@H](C)NC)C3CCCCC3)ccc2c1)C1CCCCC1
InChIInChI=1S/C62H80F4N8O6/c1-41(67-3)55(75)69-53(45-21-13-7-14-22-45)59(79)73-39-61(63,64)35-51(73)37-71(31-29-43-17-9-5-10-18-43)57(77)49-27-25-48-34-50(28-26-47(48)33-49)58(78)72(32-30-44-19-11-6-12-20-44)38-52-36-62(65,66)40-74(52)60(80)54(46-23-15-8-16-24-46)70-56(76)42(2)68-4/h5-6,9-12,17-20,25-28,33-34,41-42,45-46,51-54,67-68H,7-8,13-16,21-24,29-32,35-40H2,1-4H3,(H,69,75)(H,70,76)/t41-,42-,51-,52-,53-,54-/m0/s1
InChIKeyVTQMCFLMLQNHQA-XIYFKRPFSA-N
MW1109.36 g/mol
LogP8.03
Rot. Bonds22

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

2-N,6-N-bis[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide (PubChem CID 88927162) has the molecular formula C62H80F4N8O6 and a molecular weight of 1109.36 g/mol. Its IUPAC name is 2-N,6-N-bis[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide.

Molecular Properties

Compound Name2-N,6-N-bis[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide
PubChem CID88927162
Molecular FormulaC62H80F4N8O6
Molecular Weight1109.36 g/mol
Exact Mass1108.61
IUPAC Name2-N,6-N-bis[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]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@H](C)NC)C3CCCCC3)ccc2c1)C1CCCCC1
InChIInChI=1S/C62H80F4N8O6/c1-41(67-3)55(75)69-53(45-21-13-7-14-22-45)59(79)73-39-61(63,64)35-51(73)37-71(31-29-43-17-9-5-10-18-43)57(77)49-27-25-48-34-50(28-26-47(48)33-49)58(78)72(32-30-44-19-11-6-12-20-44)38-52-36-62(65,66)40-74(52)60(80)54(46-23-15-8-16-24-46)70-56(76)42(2)68-4/h5-6,9-12,17-20,25-28,33-34,41-42,45-46,51-54,67-68H,7-8,13-16,21-24,29-32,35-40H2,1-4H3,(H,69,75)(H,70,76)/t41-,42-,51-,52-,53-,54-/m0/s1
InChIKeyVTQMCFLMLQNHQA-XIYFKRPFSA-N
XLogP8.03
TPSA163.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001109.36
LogP ≤ 58.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-N,6-N-bis[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]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,6-N-bis[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide?
The IUPAC name of 2-N,6-N-bis[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide (CID 88927162) is 2-N,6-N-bis[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]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,6-N-bis[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide?
The canonical SMILES for 2-N,6-N-bis[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]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@H](C)NC)C3CCCCC3)ccc2c1)C1CCCCC1.
What is the InChIKey of 2-N,6-N-bis[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide?
The InChIKey is VTQMCFLMLQNHQA-XIYFKRPFSA-N. The full InChI is InChI=1S/C62H80F4N8O6/c1-41(67-3)55(75)69-53(45-21-13-7-14-22-45)59(79)73-39-61(63,64)35-51(73)37-71(31-29-43-17-9-5-10-18-43)57(77)49-27-25-48-34-50(28-26-47(48)33-49)58(78)72(32-30-44-19-11-6-12-20-44)38-52-36-62(65,66)40-74(52)60(80)54(46-23-15-8-16-24-46)70-56(76)42(2)68-4/h5-6,9-12,17-20,25-28,33-34,41-42,45-46,51-54,67-68H,7-8,13-16,21-24,29-32,35-40H2,1-4H3,(H,69,75)(H,70,76)/t41-,42-,51-,52-,53-,54-/m0/s1.
What are the key properties of 2-N,6-N-bis[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide?
2-N,6-N-bis[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide has a molecular weight of 1109.36 g/mol, XLogP of 8.03, 22 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,6-N-bis[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide is sourced from PubChem (CID 88927162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).