acetic acid;(4R)-6-[(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]-4-[(1R)-1-[[4-[3-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]propyl]phenyl]methoxy]ethyl]-6-oxohexanamide

C59H78N6O12S — CID 167553174

About acetic acid;(4R)-6-[(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]-4-[(1R)-1-[[4-[3-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]propyl]phenyl]methoxy]ethyl]-6-oxohexanamide

acetic acid;(4R)-6-[(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]-4-[(1R)-1-[[4-[3-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]propyl]phenyl]methoxy]ethyl]-6-oxohexanamide (PubChem CID 167553174) has the molecular formula C59H78N6O12S and a molecular weight of 1095.37 g/mol. Its IUPAC name is acetic acid;(4R)-6-[(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]-4-[(1R)-1-[[4-[3-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]propyl]phenyl]methoxy]ethyl]-6-oxohexanamide.

Molecular Properties

• Compound Name: acetic acid;(4R)-6-[(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]-4-[(1R)-1-[[4-[3-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]propyl]phenyl]methoxy]ethyl]-6-oxohexanamide
• PubChem CID: 167553174
• Molecular Formula: C59H78N6O12S
• Molecular Weight: 1095.37 g/mol
• Exact Mass: 1094.54
• IUPAC Name: acetic acid;(4R)-6-[(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]-4-[(1R)-1-[[4-[3-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]propyl]phenyl]methoxy]ethyl]-6-oxohexanamide
• SMILES: CC(=O)O.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCCc2ccc(CO[C@H](C)[C@H](CCC(N)=O)CC(=O)[C@@H]3Cc4cccc5c4N3C(=O)[C@@H](N)CC5)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C57H74N6O10S.C2H4O2/c1-35-53(74-34-60-35)41-18-15-38(16-19-41)17-23-48(65)46-30-44(64)31-62(46)56(70)54(57(3,4)5)61-51(68)33-72-27-26-71-25-7-8-37-11-13-39(14-12-37)32-73-36(2)42(21-24-50(59)67)29-49(66)47-28-43-10-6-9-40-20-22-45(58)55(69)63(47)52(40)43;1-2(3)4/h6,9-16,18-19,34,36,42,44-47,54,64H,7-8,17,20-33,58H2,1-5H3,(H2,59,67)(H,61,68);1H3,(H,3,4)/t36-,42-,44-,45+,46+,47+,54-;/m1./s1
• InChIKey: GSEYVFXAYYBPCU-UDFLQYJXSA-N
• XLogP: 5.85
• TPSA: 271.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1095.37
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetic acid;(4R)-6-[(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]-4-[(1R)-1-[[4-[3-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]propyl]phenyl]methoxy]ethyl]-6-oxohexanamide?

The IUPAC name of acetic acid;(4R)-6-[(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]-4-[(1R)-1-[[4-[3-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]propyl]phenyl]methoxy]ethyl]-6-oxohexanamide (CID 167553174) is acetic acid;(4R)-6-[(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]-4-[(1R)-1-[[4-[3-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]propyl]phenyl]methoxy]ethyl]-6-oxohexanamide.

What is the SMILES notation for acetic acid;(4R)-6-[(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]-4-[(1R)-1-[[4-[3-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]propyl]phenyl]methoxy]ethyl]-6-oxohexanamide?

The canonical SMILES for acetic acid;(4R)-6-[(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]-4-[(1R)-1-[[4-[3-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]propyl]phenyl]methoxy]ethyl]-6-oxohexanamide is CC(=O)O.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCCc2ccc(CO[C@H](C)[C@H](CCC(N)=O)CC(=O)[C@@H]3Cc4cccc5c4N3C(=O)[C@@H](N)CC5)cc2)C(C)(C)C)cc1.

What is the InChIKey of acetic acid;(4R)-6-[(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]-4-[(1R)-1-[[4-[3-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]propyl]phenyl]methoxy]ethyl]-6-oxohexanamide?

The InChIKey is GSEYVFXAYYBPCU-UDFLQYJXSA-N. The full InChI is InChI=1S/C57H74N6O10S.C2H4O2/c1-35-53(74-34-60-35)41-18-15-38(16-19-41)17-23-48(65)46-30-44(64)31-62(46)56(70)54(57(3,4)5)61-51(68)33-72-27-26-71-25-7-8-37-11-13-39(14-12-37)32-73-36(2)42(21-24-50(59)67)29-49(66)47-28-43-10-6-9-40-20-22-45(58)55(69)63(47)52(40)43;1-2(3)4/h6,9-16,18-19,34,36,42,44-47,54,64H,7-8,17,20-33,58H2,1-5H3,(H2,59,67)(H,61,68);1H3,(H,3,4)/t36-,42-,44-,45+,46+,47+,54-;/m1./s1.

What are the key properties of acetic acid;(4R)-6-[(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]-4-[(1R)-1-[[4-[3-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]propyl]phenyl]methoxy]ethyl]-6-oxohexanamide?

acetic acid;(4R)-6-[(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]-4-[(1R)-1-[[4-[3-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]propyl]phenyl]methoxy]ethyl]-6-oxohexanamide has a molecular weight of 1095.37 g/mol, XLogP of 5.85, 26 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(4R)-6-[(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]-4-[(1R)-1-[[4-[3-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]propyl]phenyl]methoxy]ethyl]-6-oxohexanamide is sourced from PubChem (CID 167553174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).