[(3R,5S)-1-[(2S)-2-[6-[3-[(2S)-5-amino-2-[[(2S,11S)-11-[(2-methylpropan-2-yl)oxycarbonylamino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-5-oxopentoxy]-2-fluorophenyl]hexanoylamino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate

C60H77FN8O11S — CID 155170360

About [(3R,5S)-1-[(2S)-2-[6-[3-[(2S)-5-amino-2-[[(2S,11S)-11-[(2-methylpropan-2-yl)oxycarbonylamino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-5-oxopentoxy]-2-fluorophenyl]hexanoylamino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate

[(3R,5S)-1-[(2S)-2-[6-[3-[(2S)-5-amino-2-[[(2S,11S)-11-[(2-methylpropan-2-yl)oxycarbonylamino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-5-oxopentoxy]-2-fluorophenyl]hexanoylamino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate (PubChem CID 155170360) has the molecular formula C60H77FN8O11S and a molecular weight of 1137.39 g/mol. Its IUPAC name is [(3R,5S)-1-[(2S)-2-[6-[3-[(2S)-5-amino-2-[[(2S,11S)-11-[(2-methylpropan-2-yl)oxycarbonylamino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-5-oxopentoxy]-2-fluorophenyl]hexanoylamino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate.

Molecular Properties

• Compound Name: [(3R,5S)-1-[(2S)-2-[6-[3-[(2S)-5-amino-2-[[(2S,11S)-11-[(2-methylpropan-2-yl)oxycarbonylamino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-5-oxopentoxy]-2-fluorophenyl]hexanoylamino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate
• PubChem CID: 155170360
• Molecular Formula: C60H77FN8O11S
• Molecular Weight: 1137.39 g/mol
• Exact Mass: 1136.54
• IUPAC Name: [(3R,5S)-1-[(2S)-2-[6-[3-[(2S)-5-amino-2-[[(2S,11S)-11-[(2-methylpropan-2-yl)oxycarbonylamino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-5-oxopentoxy]-2-fluorophenyl]hexanoylamino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1C[C@@H](C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)N(C(=O)[C@@H](NC(=O)CCCCCc2cccc(OC[C@H](CCC(N)=O)NC(=O)[C@@H]3Cc4cccc5c4N3C(=O)[C@@H](NC(=O)OC(C)(C)C)CC5)c2F)C(C)(C)C)C1
• InChI: InChI=1S/C60H77FN8O11S/c1-34(37-21-23-40(24-22-37)52-35(2)63-33-81-52)64-54(73)45-30-43(79-36(3)70)31-68(45)57(76)53(59(4,5)6)67-49(72)20-12-10-11-15-38-16-14-19-47(50(38)61)78-32-42(26-28-48(62)71)65-55(74)46-29-41-18-13-17-39-25-27-44(56(75)69(46)51(39)41)66-58(77)80-60(7,8)9/h13-14,16-19,21-24,33-34,42-46,53H,10-12,15,20,25-32H2,1-9H3,(H2,62,71)(H,64,73)(H,65,74)(H,66,77)(H,67,72)/t34-,42-,43+,44-,45-,46-,53+/m0/s1
• InChIKey: AXAOEMRMNULPIF-VJWBECRVSA-N
• XLogP: 7.23
• TPSA: 257.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1137.39
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[(2S)-2-[6-[3-[(2S)-5-amino-2-[[(2S,11S)-11-[(2-methylpropan-2-yl)oxycarbonylamino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-5-oxopentoxy]-2-fluorophenyl]hexanoylamino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate?

The IUPAC name of [(3R,5S)-1-[(2S)-2-[6-[3-[(2S)-5-amino-2-[[(2S,11S)-11-[(2-methylpropan-2-yl)oxycarbonylamino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-5-oxopentoxy]-2-fluorophenyl]hexanoylamino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate (CID 155170360) is [(3R,5S)-1-[(2S)-2-[6-[3-[(2S)-5-amino-2-[[(2S,11S)-11-[(2-methylpropan-2-yl)oxycarbonylamino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-5-oxopentoxy]-2-fluorophenyl]hexanoylamino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate.

What is the SMILES notation for [(3R,5S)-1-[(2S)-2-[6-[3-[(2S)-5-amino-2-[[(2S,11S)-11-[(2-methylpropan-2-yl)oxycarbonylamino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-5-oxopentoxy]-2-fluorophenyl]hexanoylamino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate?

The canonical SMILES for [(3R,5S)-1-[(2S)-2-[6-[3-[(2S)-5-amino-2-[[(2S,11S)-11-[(2-methylpropan-2-yl)oxycarbonylamino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-5-oxopentoxy]-2-fluorophenyl]hexanoylamino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate is CC(=O)O[C@@H]1C[C@@H](C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)N(C(=O)[C@@H](NC(=O)CCCCCc2cccc(OC[C@H](CCC(N)=O)NC(=O)[C@@H]3Cc4cccc5c4N3C(=O)[C@@H](NC(=O)OC(C)(C)C)CC5)c2F)C(C)(C)C)C1.

What is the InChIKey of [(3R,5S)-1-[(2S)-2-[6-[3-[(2S)-5-amino-2-[[(2S,11S)-11-[(2-methylpropan-2-yl)oxycarbonylamino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-5-oxopentoxy]-2-fluorophenyl]hexanoylamino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate?

The InChIKey is AXAOEMRMNULPIF-VJWBECRVSA-N. The full InChI is InChI=1S/C60H77FN8O11S/c1-34(37-21-23-40(24-22-37)52-35(2)63-33-81-52)64-54(73)45-30-43(79-36(3)70)31-68(45)57(76)53(59(4,5)6)67-49(72)20-12-10-11-15-38-16-14-19-47(50(38)61)78-32-42(26-28-48(62)71)65-55(74)46-29-41-18-13-17-39-25-27-44(56(75)69(46)51(39)41)66-58(77)80-60(7,8)9/h13-14,16-19,21-24,33-34,42-46,53H,10-12,15,20,25-32H2,1-9H3,(H2,62,71)(H,64,73)(H,65,74)(H,66,77)(H,67,72)/t34-,42-,43+,44-,45-,46-,53+/m0/s1.

What are the key properties of [(3R,5S)-1-[(2S)-2-[6-[3-[(2S)-5-amino-2-[[(2S,11S)-11-[(2-methylpropan-2-yl)oxycarbonylamino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-5-oxopentoxy]-2-fluorophenyl]hexanoylamino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate?

[(3R,5S)-1-[(2S)-2-[6-[3-[(2S)-5-amino-2-[[(2S,11S)-11-[(2-methylpropan-2-yl)oxycarbonylamino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-5-oxopentoxy]-2-fluorophenyl]hexanoylamino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate has a molecular weight of 1137.39 g/mol, XLogP of 7.23, 22 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-1-[(2S)-2-[6-[3-[(2S)-5-amino-2-[[(2S,11S)-11-[(2-methylpropan-2-yl)oxycarbonylamino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-5-oxopentoxy]-2-fluorophenyl]hexanoylamino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 155170360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).