[(2S,4S)-4-benzyl-1-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentan-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;bis(2,2,2-trifluoroacetic acid)

C58H76F6N6O16 — CID 500861

About [(2S,4S)-4-benzyl-1-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentan-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;bis(2,2,2-trifluoroacetic acid)

[(2S,4S)-4-benzyl-1-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentan-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;bis(2,2,2-trifluoroacetic acid) (PubChem CID 500861) has the molecular formula C58H76F6N6O16 and a molecular weight of 1227.26 g/mol. Its IUPAC name is [(2S,4S)-4-benzyl-1-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentan-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;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [(2S,4S)-4-benzyl-1-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentan-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;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 500861
• Molecular Formula: C58H76F6N6O16
• Molecular Weight: 1227.26 g/mol
• Exact Mass: 1226.52
• IUPAC Name: [(2S,4S)-4-benzyl-1-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentan-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;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@H](C[C@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)OC(=O)CCCCNC(=O)O[C@H]1[C@@H](C2COC(C)(C)O2)OC2OC(C)(C)O[C@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C54H74N6O12.2C2HF3O2/c1-52(2,3)58-49(64)40-32-59(30-35-18-15-22-55-29-35)24-25-60(40)31-38(27-37(26-34-16-9-8-10-17-34)48(63)57-44-39-20-12-11-19-36(39)28-41(44)61)67-43(62)21-13-14-23-56-51(65)69-46-45(42-33-66-53(4,5)70-42)68-50-47(46)71-54(6,7)72-50;2*3-2(4,5)1(6)7/h8-12,15-20,22,29,37-38,40-42,44-47,50,61H,13-14,21,23-28,30-33H2,1-7H3,(H,56,65)(H,57,63)(H,58,64);2*(H,6,7)/t37-,38-,40-,41+,42?,44-,45+,46-,47-,50?;;/m0../s1
• InChIKey: HEVDYXZZYIZMEJ-NPSFIUKZSA-N
• XLogP: 5.98
• TPSA: 283.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1227.26
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-benzyl-1-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentan-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;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of [(2S,4S)-4-benzyl-1-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentan-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;bis(2,2,2-trifluoroacetic acid) (CID 500861) is [(2S,4S)-4-benzyl-1-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentan-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;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for [(2S,4S)-4-benzyl-1-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentan-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;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for [(2S,4S)-4-benzyl-1-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentan-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;bis(2,2,2-trifluoroacetic acid) is CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@H](C[C@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)OC(=O)CCCCNC(=O)O[C@H]1[C@@H](C2COC(C)(C)O2)OC2OC(C)(C)O[C@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of [(2S,4S)-4-benzyl-1-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentan-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;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is HEVDYXZZYIZMEJ-NPSFIUKZSA-N. The full InChI is InChI=1S/C54H74N6O12.2C2HF3O2/c1-52(2,3)58-49(64)40-32-59(30-35-18-15-22-55-29-35)24-25-60(40)31-38(27-37(26-34-16-9-8-10-17-34)48(63)57-44-39-20-12-11-19-36(39)28-41(44)61)67-43(62)21-13-14-23-56-51(65)69-46-45(42-33-66-53(4,5)70-42)68-50-47(46)71-54(6,7)72-50;2*3-2(4,5)1(6)7/h8-12,15-20,22,29,37-38,40-42,44-47,50,61H,13-14,21,23-28,30-33H2,1-7H3,(H,56,65)(H,57,63)(H,58,64);2*(H,6,7)/t37-,38-,40-,41+,42?,44-,45+,46-,47-,50?;;/m0../s1.

What are the key properties of [(2S,4S)-4-benzyl-1-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentan-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;bis(2,2,2-trifluoroacetic acid)?

[(2S,4S)-4-benzyl-1-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentan-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;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1227.26 g/mol, XLogP of 5.98, 19 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S)-4-benzyl-1-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentan-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;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 500861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).