[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-1-[(3S)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-phenylbutan-2-yl] 5-[[(5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxycarbonylamino]pentanoate;tetrakis(2,2,2-trifluoroacetic acid)

C64H81F12N7O21 — CID 500856

About [(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-1-[(3S)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-phenylbutan-2-yl] 5-[[(5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxycarbonylamino]pentanoate;tetrakis(2,2,2-trifluoroacetic acid)

[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-1-[(3S)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-phenylbutan-2-yl] 5-[[(5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxycarbonylamino]pentanoate;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 500856) has the molecular formula C64H81F12N7O21 and a molecular weight of 1512.36 g/mol. Its IUPAC name is [(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-1-[(3S)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-phenylbutan-2-yl] 5-[[(5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxycarbonylamino]pentanoate;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-1-[(3S)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-phenylbutan-2-yl] 5-[[(5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxycarbonylamino]pentanoate;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 500856
• Molecular Formula: C64H81F12N7O21
• Molecular Weight: 1512.36 g/mol
• Exact Mass: 1511.53
• IUPAC Name: [(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-1-[(3S)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-phenylbutan-2-yl] 5-[[(5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxycarbonylamino]pentanoate;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](OC(=O)CCCCNC(=O)O[C@H]1[C@@H](C2COC(C)(C)O2)OC2OC(C)(C)O[C@H]21)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C56H77N7O13.4C2HF3O2/c1-54(2,3)62-51(68)41-28-35-20-11-12-21-36(35)30-63(41)31-42(71-45(65)23-15-16-26-58-53(69)73-47-46(43-32-70-55(4,5)74-43)72-52-48(47)75-56(6,7)76-52)39(27-33-17-9-8-10-18-33)60-50(67)40(29-44(57)64)61-49(66)38-25-24-34-19-13-14-22-37(34)59-38;4*3-2(4,5)1(6)7/h8-10,13-14,17-19,22,24-25,35-36,39-43,46-48,52H,11-12,15-16,20-21,23,26-32H2,1-7H3,(H2,57,64)(H,58,69)(H,60,67)(H,61,66)(H,62,68);4*(H,6,7)/t35?,36?,39-,40-,41-,42+,43?,46+,47-,48-,52?;;;;/m0..../s1
• InChIKey: SOPCMPQULWJQBW-FQZLASDBSA-N
• XLogP: 7.47
• TPSA: 406.50 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1512.36
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-1-[(3S)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-phenylbutan-2-yl] 5-[[(5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxycarbonylamino]pentanoate;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of [(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-1-[(3S)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-phenylbutan-2-yl] 5-[[(5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxycarbonylamino]pentanoate;tetrakis(2,2,2-trifluoroacetic acid) (CID 500856) is [(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-1-[(3S)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-phenylbutan-2-yl] 5-[[(5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxycarbonylamino]pentanoate;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for [(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-1-[(3S)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-phenylbutan-2-yl] 5-[[(5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxycarbonylamino]pentanoate;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for [(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-1-[(3S)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-phenylbutan-2-yl] 5-[[(5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxycarbonylamino]pentanoate;tetrakis(2,2,2-trifluoroacetic acid) is CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](OC(=O)CCCCNC(=O)O[C@H]1[C@@H](C2COC(C)(C)O2)OC2OC(C)(C)O[C@H]21)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of [(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-1-[(3S)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-phenylbutan-2-yl] 5-[[(5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxycarbonylamino]pentanoate;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is SOPCMPQULWJQBW-FQZLASDBSA-N. The full InChI is InChI=1S/C56H77N7O13.4C2HF3O2/c1-54(2,3)62-51(68)41-28-35-20-11-12-21-36(35)30-63(41)31-42(71-45(65)23-15-16-26-58-53(69)73-47-46(43-32-70-55(4,5)74-43)72-52-48(47)75-56(6,7)76-52)39(27-33-17-9-8-10-18-33)60-50(67)40(29-44(57)64)61-49(66)38-25-24-34-19-13-14-22-37(34)59-38;4*3-2(4,5)1(6)7/h8-10,13-14,17-19,22,24-25,35-36,39-43,46-48,52H,11-12,15-16,20-21,23,26-32H2,1-7H3,(H2,57,64)(H,58,69)(H,60,67)(H,61,66)(H,62,68);4*(H,6,7)/t35?,36?,39-,40-,41-,42+,43?,46+,47-,48-,52?;;;;/m0..../s1.

What are the key properties of [(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-1-[(3S)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-phenylbutan-2-yl] 5-[[(5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxycarbonylamino]pentanoate;tetrakis(2,2,2-trifluoroacetic acid)?

[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-1-[(3S)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-phenylbutan-2-yl] 5-[[(5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxycarbonylamino]pentanoate;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 1512.36 g/mol, XLogP of 7.47, 20 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-1-[(3S)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-phenylbutan-2-yl] 5-[[(5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxycarbonylamino]pentanoate;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 500856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).