N'-[(3S,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]octanediamide

C55H62F5N7O7 — CID 177202333

About N'-[(3S,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]octanediamide

N'-[(3S,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]octanediamide (PubChem CID 177202333) has the molecular formula C55H62F5N7O7 and a molecular weight of 1028.13 g/mol. Its IUPAC name is N'-[(3S,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]octanediamide.

Molecular Properties

• Compound Name: N'-[(3S,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]octanediamide
• PubChem CID: 177202333
• Molecular Formula: C55H62F5N7O7
• Molecular Weight: 1028.13 g/mol
• Exact Mass: 1027.46
• IUPAC Name: N'-[(3S,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]octanediamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)CCCCCCC(=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/C55H62F5N7O7/c1-33(61-5)50(70)66-49(54(2,3)4)53(73)67-32-39(29-44(67)52(72)65-48-42(56)16-12-17-43(48)57)64-47(69)20-9-7-6-8-19-46(68)62-30-34-13-10-14-35(27-34)31-63-51(71)37-21-26-41-36(28-37)15-11-18-45(41)74-40-24-22-38(23-25-40)55(58,59)60/h10-18,21-28,33,39,44,49,61H,6-9,19-20,29-32H2,1-5H3,(H,62,68)(H,63,71)(H,64,69)(H,65,72)(H,66,70)/t33-,39-,44-,49+/m0/s1
• InChIKey: GBWHIHLGRCEGEW-ZVTMOPBLSA-N
• XLogP: 8.68
• TPSA: 187.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1028.13
LogP ≤ 5	8.68
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'-[(3S,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]octanediamide?

The IUPAC name of N'-[(3S,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]octanediamide (CID 177202333) is N'-[(3S,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]octanediamide.

What is the SMILES notation for N'-[(3S,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]octanediamide?

The canonical SMILES for N'-[(3S,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]octanediamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)CCCCCCC(=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'-[(3S,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]octanediamide?

The InChIKey is GBWHIHLGRCEGEW-ZVTMOPBLSA-N. The full InChI is InChI=1S/C55H62F5N7O7/c1-33(61-5)50(70)66-49(54(2,3)4)53(73)67-32-39(29-44(67)52(72)65-48-42(56)16-12-17-43(48)57)64-47(69)20-9-7-6-8-19-46(68)62-30-34-13-10-14-35(27-34)31-63-51(71)37-21-26-41-36(28-37)15-11-18-45(41)74-40-24-22-38(23-25-40)55(58,59)60/h10-18,21-28,33,39,44,49,61H,6-9,19-20,29-32H2,1-5H3,(H,62,68)(H,63,71)(H,64,69)(H,65,72)(H,66,70)/t33-,39-,44-,49+/m0/s1.

What are the key properties of N'-[(3S,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]octanediamide?

N'-[(3S,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]octanediamide has a molecular weight of 1028.13 g/mol, XLogP of 8.68, 21 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(3S,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]octanediamide is sourced from PubChem (CID 177202333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).