N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[[1-[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]azetidin-3-yl]methyl]dodecanediamide

C57H69F3N6O7S — CID 177202194

About N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[[1-[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]azetidin-3-yl]methyl]dodecanediamide

N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[[1-[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]azetidin-3-yl]methyl]dodecanediamide (PubChem CID 177202194) has the molecular formula C57H69F3N6O7S and a molecular weight of 1039.27 g/mol. Its IUPAC name is N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[[1-[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]azetidin-3-yl]methyl]dodecanediamide.

Molecular Properties

• Compound Name: N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[[1-[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]azetidin-3-yl]methyl]dodecanediamide
• PubChem CID: 177202194
• Molecular Formula: C57H69F3N6O7S
• Molecular Weight: 1039.27 g/mol
• Exact Mass: 1038.49
• IUPAC Name: N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[[1-[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]azetidin-3-yl]methyl]dodecanediamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCC(=O)NCC2CN(C(=O)c3ccc4c(Oc5ccc(C(F)(F)F)cc5)cccc4c3)C2)C(C)(C)C)cc1
• InChI: InChI=1S/C57H69F3N6O7S/c1-36(39-19-21-40(22-20-39)51-37(2)62-35-74-51)63-53(70)47-30-44(67)34-66(47)55(72)52(56(3,4)5)64-50(69)18-13-11-9-7-6-8-10-12-17-49(68)61-31-38-32-65(33-38)54(71)42-23-28-46-41(29-42)15-14-16-48(46)73-45-26-24-43(25-27-45)57(58,59)60/h14-16,19-29,35-36,38,44,47,52,67H,6-13,17-18,30-34H2,1-5H3,(H,61,68)(H,63,70)(H,64,69)/t36-,44+,47-,52+/m0/s1
• InChIKey: VVXXKZLHELYQQB-LIZTTWSOSA-N
• XLogP: 10.54
• TPSA: 170.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1039.27
LogP ≤ 5	10.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[[1-[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]azetidin-3-yl]methyl]dodecanediamide?

The IUPAC name of N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[[1-[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]azetidin-3-yl]methyl]dodecanediamide (CID 177202194) is N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[[1-[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]azetidin-3-yl]methyl]dodecanediamide.

What is the SMILES notation for N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[[1-[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]azetidin-3-yl]methyl]dodecanediamide?

The canonical SMILES for N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[[1-[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]azetidin-3-yl]methyl]dodecanediamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCC(=O)NCC2CN(C(=O)c3ccc4c(Oc5ccc(C(F)(F)F)cc5)cccc4c3)C2)C(C)(C)C)cc1.

What is the InChIKey of N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[[1-[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]azetidin-3-yl]methyl]dodecanediamide?

The InChIKey is VVXXKZLHELYQQB-LIZTTWSOSA-N. The full InChI is InChI=1S/C57H69F3N6O7S/c1-36(39-19-21-40(22-20-39)51-37(2)62-35-74-51)63-53(70)47-30-44(67)34-66(47)55(72)52(56(3,4)5)64-50(69)18-13-11-9-7-6-8-10-12-17-49(68)61-31-38-32-65(33-38)54(71)42-23-28-46-41(29-42)15-14-16-48(46)73-45-26-24-43(25-27-45)57(58,59)60/h14-16,19-29,35-36,38,44,47,52,67H,6-13,17-18,30-34H2,1-5H3,(H,61,68)(H,63,70)(H,64,69)/t36-,44+,47-,52+/m0/s1.

What are the key properties of N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[[1-[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]azetidin-3-yl]methyl]dodecanediamide?

N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[[1-[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]azetidin-3-yl]methyl]dodecanediamide has a molecular weight of 1039.27 g/mol, XLogP of 10.54, 22 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[[1-[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]azetidin-3-yl]methyl]dodecanediamide is sourced from PubChem (CID 177202194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).