N'-[(5S)-5-[(2,6-difluorophenyl)carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]-N-[[3-[[[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]amino]methyl]phenyl]methyl]decanediamide

C57H66F5N7O7 — CID 177202034

About N'-[(5S)-5-[(2,6-difluorophenyl)carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]-N-[[3-[[[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]amino]methyl]phenyl]methyl]decanediamide

N'-[(5S)-5-[(2,6-difluorophenyl)carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]-N-[[3-[[[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]amino]methyl]phenyl]methyl]decanediamide (PubChem CID 177202034) has the molecular formula C57H66F5N7O7 and a molecular weight of 1056.19 g/mol. Its IUPAC name is N'-[(5S)-5-[(2,6-difluorophenyl)carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]-N-[[3-[[[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]amino]methyl]phenyl]methyl]decanediamide.

Molecular Properties

• Compound Name: N'-[(5S)-5-[(2,6-difluorophenyl)carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]-N-[[3-[[[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]amino]methyl]phenyl]methyl]decanediamide
• PubChem CID: 177202034
• Molecular Formula: C57H66F5N7O7
• Molecular Weight: 1056.19 g/mol
• Exact Mass: 1055.49
• IUPAC Name: N'-[(5S)-5-[(2,6-difluorophenyl)carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]-N-[[3-[[[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]amino]methyl]phenyl]methyl]decanediamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(NC(=O)CCCCCCCCC(=O)NCc2cccc(CNC(=O)c3ccc4c(Oc5ccc(C(F)(F)F)cc5)cccc4c3)c2)C[C@H]1C(=O)Nc1c(F)cccc1F)C(C)(C)C
• InChI: InChI=1S/C57H66F5N7O7/c1-35(63-5)52(72)68-51(56(2,3)4)55(75)69-34-41(31-46(69)54(74)67-50-44(58)18-14-19-45(50)59)66-49(71)22-11-9-7-6-8-10-21-48(70)64-32-36-15-12-16-37(29-36)33-65-53(73)39-23-28-43-38(30-39)17-13-20-47(43)76-42-26-24-40(25-27-42)57(60,61)62/h12-20,23-30,35,41,46,51,63H,6-11,21-22,31-34H2,1-5H3,(H,64,70)(H,65,73)(H,66,71)(H,67,74)(H,68,72)/t35-,41?,46-,51+/m0/s1
• InChIKey: HWJVWSFPLYHNAV-NCJYKJCCSA-N
• XLogP: 9.46
• TPSA: 187.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1056.19
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[(5S)-5-[(2,6-difluorophenyl)carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]-N-[[3-[[[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]amino]methyl]phenyl]methyl]decanediamide?

The IUPAC name of N'-[(5S)-5-[(2,6-difluorophenyl)carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]-N-[[3-[[[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]amino]methyl]phenyl]methyl]decanediamide (CID 177202034) is N'-[(5S)-5-[(2,6-difluorophenyl)carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]-N-[[3-[[[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]amino]methyl]phenyl]methyl]decanediamide.

What is the SMILES notation for N'-[(5S)-5-[(2,6-difluorophenyl)carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]-N-[[3-[[[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]amino]methyl]phenyl]methyl]decanediamide?

The canonical SMILES for N'-[(5S)-5-[(2,6-difluorophenyl)carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]-N-[[3-[[[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]amino]methyl]phenyl]methyl]decanediamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(NC(=O)CCCCCCCCC(=O)NCc2cccc(CNC(=O)c3ccc4c(Oc5ccc(C(F)(F)F)cc5)cccc4c3)c2)C[C@H]1C(=O)Nc1c(F)cccc1F)C(C)(C)C.

What is the InChIKey of N'-[(5S)-5-[(2,6-difluorophenyl)carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]-N-[[3-[[[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]amino]methyl]phenyl]methyl]decanediamide?

The InChIKey is HWJVWSFPLYHNAV-NCJYKJCCSA-N. The full InChI is InChI=1S/C57H66F5N7O7/c1-35(63-5)52(72)68-51(56(2,3)4)55(75)69-34-41(31-46(69)54(74)67-50-44(58)18-14-19-45(50)59)66-49(71)22-11-9-7-6-8-10-21-48(70)64-32-36-15-12-16-37(29-36)33-65-53(73)39-23-28-43-38(30-39)17-13-20-47(43)76-42-26-24-40(25-27-42)57(60,61)62/h12-20,23-30,35,41,46,51,63H,6-11,21-22,31-34H2,1-5H3,(H,64,70)(H,65,73)(H,66,71)(H,67,74)(H,68,72)/t35-,41?,46-,51+/m0/s1.

What are the key properties of N'-[(5S)-5-[(2,6-difluorophenyl)carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]-N-[[3-[[[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]amino]methyl]phenyl]methyl]decanediamide?

N'-[(5S)-5-[(2,6-difluorophenyl)carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]-N-[[3-[[[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]amino]methyl]phenyl]methyl]decanediamide has a molecular weight of 1056.19 g/mol, XLogP of 9.46, 23 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(5S)-5-[(2,6-difluorophenyl)carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]-N-[[3-[[[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]amino]methyl]phenyl]methyl]decanediamide is sourced from PubChem (CID 177202034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).