(2R)-N-[(2S)-1-[[(2S)-6-amino-1-[2-[(2S)-2-[[(2R)-1-[[2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-phenylpropanoyl]hydrazinyl]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide;tetrakis(2,2,2-trifluoroacetic acid)

C77H98F12N14O17 — CID 56934702

About (2R)-N-[(2S)-1-[[(2S)-6-amino-1-[2-[(2S)-2-[[(2R)-1-[[2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-phenylpropanoyl]hydrazinyl]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide;tetrakis(2,2,2-trifluoroacetic acid)

(2R)-N-[(2S)-1-[[(2S)-6-amino-1-[2-[(2S)-2-[[(2R)-1-[[2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-phenylpropanoyl]hydrazinyl]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 56934702) has the molecular formula C77H98F12N14O17 and a molecular weight of 1719.69 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[[(2S)-6-amino-1-[2-[(2S)-2-[[(2R)-1-[[2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-phenylpropanoyl]hydrazinyl]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2R)-N-[(2S)-1-[[(2S)-6-amino-1-[2-[(2S)-2-[[(2R)-1-[[2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-phenylpropanoyl]hydrazinyl]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 56934702
• Molecular Formula: C77H98F12N14O17
• Molecular Weight: 1719.69 g/mol
• Exact Mass: 1718.70
• IUPAC Name: (2R)-N-[(2S)-1-[[(2S)-6-amino-1-[2-[(2S)-2-[[(2R)-1-[[2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-phenylpropanoyl]hydrazinyl]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)NNC(=O)[C@H](Cc1ccccc1)N[C@H](CC1CCCCC1)C(=O)NCC1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1.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/C69H94N14O9.4C2HF3O2/c1-43-33-53(85)34-44(2)54(43)40-55(71)62(86)78-57(26-16-32-75-69(73)74)64(88)80-60(37-46-19-8-4-9-20-46)65(89)79-58(25-14-15-31-70)66(90)81-82-67(91)61(38-47-21-10-5-11-22-47)77-59(36-45-17-6-3-7-18-45)63(87)76-41-51-39-49-23-12-13-24-50(49)42-83(51)68(92)56(72)35-48-27-29-52(84)30-28-48;4*3-2(4,5)1(6)7/h4-5,8-13,19-24,27-30,33-34,45,51,55-61,77,84-85H,3,6-7,14-18,25-26,31-32,35-42,70-72H2,1-2H3,(H,76,87)(H,78,86)(H,79,89)(H,80,88)(H,81,90)(H,82,91)(H4,73,74,75);4*(H,6,7)/t51?,55-,56-,57+,58-,59+,60-,61-;;;;/m0..../s1
• InChIKey: FJZHTNSUEPYGRZ-AEQOWWDVSA-N
• XLogP: 5.32
• TPSA: 539.06 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 18
• Rotatable Bonds: 32
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1719.69
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-[[(2S)-6-amino-1-[2-[(2S)-2-[[(2R)-1-[[2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-phenylpropanoyl]hydrazinyl]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2R)-N-[(2S)-1-[[(2S)-6-amino-1-[2-[(2S)-2-[[(2R)-1-[[2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-phenylpropanoyl]hydrazinyl]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide;tetrakis(2,2,2-trifluoroacetic acid) (CID 56934702) is (2R)-N-[(2S)-1-[[(2S)-6-amino-1-[2-[(2S)-2-[[(2R)-1-[[2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-phenylpropanoyl]hydrazinyl]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2R)-N-[(2S)-1-[[(2S)-6-amino-1-[2-[(2S)-2-[[(2R)-1-[[2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-phenylpropanoyl]hydrazinyl]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2R)-N-[(2S)-1-[[(2S)-6-amino-1-[2-[(2S)-2-[[(2R)-1-[[2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-phenylpropanoyl]hydrazinyl]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide;tetrakis(2,2,2-trifluoroacetic acid) is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)NNC(=O)[C@H](Cc1ccccc1)N[C@H](CC1CCCCC1)C(=O)NCC1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1.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)-N-[(2S)-1-[[(2S)-6-amino-1-[2-[(2S)-2-[[(2R)-1-[[2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-phenylpropanoyl]hydrazinyl]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is FJZHTNSUEPYGRZ-AEQOWWDVSA-N. The full InChI is InChI=1S/C69H94N14O9.4C2HF3O2/c1-43-33-53(85)34-44(2)54(43)40-55(71)62(86)78-57(26-16-32-75-69(73)74)64(88)80-60(37-46-19-8-4-9-20-46)65(89)79-58(25-14-15-31-70)66(90)81-82-67(91)61(38-47-21-10-5-11-22-47)77-59(36-45-17-6-3-7-18-45)63(87)76-41-51-39-49-23-12-13-24-50(49)42-83(51)68(92)56(72)35-48-27-29-52(84)30-28-48;4*3-2(4,5)1(6)7/h4-5,8-13,19-24,27-30,33-34,45,51,55-61,77,84-85H,3,6-7,14-18,25-26,31-32,35-42,70-72H2,1-2H3,(H,76,87)(H,78,86)(H,79,89)(H,80,88)(H,81,90)(H,82,91)(H4,73,74,75);4*(H,6,7)/t51?,55-,56-,57+,58-,59+,60-,61-;;;;/m0..../s1.

What are the key properties of (2R)-N-[(2S)-1-[[(2S)-6-amino-1-[2-[(2S)-2-[[(2R)-1-[[2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-phenylpropanoyl]hydrazinyl]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide;tetrakis(2,2,2-trifluoroacetic acid)?

(2R)-N-[(2S)-1-[[(2S)-6-amino-1-[2-[(2S)-2-[[(2R)-1-[[2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-phenylpropanoyl]hydrazinyl]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 1719.69 g/mol, XLogP of 5.32, 32 rotatable bonds, 18 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-1-[[(2S)-6-amino-1-[2-[(2S)-2-[[(2R)-1-[[2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-phenylpropanoyl]hydrazinyl]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 56934702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).