(2S)-1-[(2S)-3,3-dimethyl-2-[4-[[2-[3-[[[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]amino]methyl]phenyl]acetyl]amino]butanoylamino]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethenyl]pyrrolidine-2-carboxamide

C54H55F3N6O6S — CID 177201991

About (2S)-1-[(2S)-3,3-dimethyl-2-[4-[[2-[3-[[[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]amino]methyl]phenyl]acetyl]amino]butanoylamino]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethenyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-3,3-dimethyl-2-[4-[[2-[3-[[[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]amino]methyl]phenyl]acetyl]amino]butanoylamino]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethenyl]pyrrolidine-2-carboxamide (PubChem CID 177201991) has the molecular formula C54H55F3N6O6S and a molecular weight of 973.13 g/mol. Its IUPAC name is (2S)-1-[(2S)-3,3-dimethyl-2-[4-[[2-[3-[[[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]amino]methyl]phenyl]acetyl]amino]butanoylamino]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-3,3-dimethyl-2-[4-[[2-[3-[[[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]amino]methyl]phenyl]acetyl]amino]butanoylamino]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethenyl]pyrrolidine-2-carboxamide
• PubChem CID: 177201991
• Molecular Formula: C54H55F3N6O6S
• Molecular Weight: 973.13 g/mol
• Exact Mass: 972.39
• IUPAC Name: (2S)-1-[(2S)-3,3-dimethyl-2-[4-[[2-[3-[[[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]amino]methyl]phenyl]acetyl]amino]butanoylamino]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethenyl]pyrrolidine-2-carboxamide
• SMILES: C=C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CCCNC(=O)Cc1cccc(CNC(=O)c2ccc3c(Oc4ccc(C(F)(F)F)cc4)cccc3c2)c1)C(C)(C)C)c1ccc(-c2scnc2C)cc1
• InChI: InChI=1S/C54H55F3N6O6S/c1-33(37-16-18-38(19-17-37)48-34(2)60-32-70-48)61-51(67)44-13-9-27-63(44)52(68)49(53(3,4)5)62-46(64)15-8-26-58-47(65)29-35-10-6-11-36(28-35)31-59-50(66)40-20-25-43-39(30-40)12-7-14-45(43)69-42-23-21-41(22-24-42)54(55,56)57/h6-7,10-12,14,16-25,28,30,32,44,49H,1,8-9,13,15,26-27,29,31H2,2-5H3,(H,58,65)(H,59,66)(H,61,67)(H,62,64)/t44-,49+/m0/s1
• InChIKey: HUPWATLHFSUVTJ-AFRCBTSSSA-N
• XLogP: 9.76
• TPSA: 158.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.13
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	4
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 (2S)-1-[(2S)-3,3-dimethyl-2-[4-[[2-[3-[[[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]amino]methyl]phenyl]acetyl]amino]butanoylamino]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethenyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-3,3-dimethyl-2-[4-[[2-[3-[[[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]amino]methyl]phenyl]acetyl]amino]butanoylamino]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethenyl]pyrrolidine-2-carboxamide (CID 177201991) is (2S)-1-[(2S)-3,3-dimethyl-2-[4-[[2-[3-[[[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]amino]methyl]phenyl]acetyl]amino]butanoylamino]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-3,3-dimethyl-2-[4-[[2-[3-[[[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]amino]methyl]phenyl]acetyl]amino]butanoylamino]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-3,3-dimethyl-2-[4-[[2-[3-[[[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]amino]methyl]phenyl]acetyl]amino]butanoylamino]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethenyl]pyrrolidine-2-carboxamide is C=C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CCCNC(=O)Cc1cccc(CNC(=O)c2ccc3c(Oc4ccc(C(F)(F)F)cc4)cccc3c2)c1)C(C)(C)C)c1ccc(-c2scnc2C)cc1.

What is the InChIKey of (2S)-1-[(2S)-3,3-dimethyl-2-[4-[[2-[3-[[[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]amino]methyl]phenyl]acetyl]amino]butanoylamino]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethenyl]pyrrolidine-2-carboxamide?

The InChIKey is HUPWATLHFSUVTJ-AFRCBTSSSA-N. The full InChI is InChI=1S/C54H55F3N6O6S/c1-33(37-16-18-38(19-17-37)48-34(2)60-32-70-48)61-51(67)44-13-9-27-63(44)52(68)49(53(3,4)5)62-46(64)15-8-26-58-47(65)29-35-10-6-11-36(28-35)31-59-50(66)40-20-25-43-39(30-40)12-7-14-45(43)69-42-23-21-41(22-24-42)54(55,56)57/h6-7,10-12,14,16-25,28,30,32,44,49H,1,8-9,13,15,26-27,29,31H2,2-5H3,(H,58,65)(H,59,66)(H,61,67)(H,62,64)/t44-,49+/m0/s1.

What are the key properties of (2S)-1-[(2S)-3,3-dimethyl-2-[4-[[2-[3-[[[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]amino]methyl]phenyl]acetyl]amino]butanoylamino]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethenyl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-3,3-dimethyl-2-[4-[[2-[3-[[[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]amino]methyl]phenyl]acetyl]amino]butanoylamino]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethenyl]pyrrolidine-2-carboxamide has a molecular weight of 973.13 g/mol, XLogP of 9.76, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-3,3-dimethyl-2-[4-[[2-[3-[[[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]amino]methyl]phenyl]acetyl]amino]butanoylamino]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 177201991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).