(3S,4R)-4-[[(3S)-3-[[(1S,2S)-2-[[(3S,4R)-4-[[(1S,2S)-2-[[(3S,4R)-4-[[(1S,2S)-2-[[(3S)-3-[[(3S,4R)-4-[[(3S)-3-acetamido-4-phenylbutanoyl]amino]pyrrolidine-3-carbonyl]amino]-4-phenylbutanoyl]amino]cyclopentanecarbonyl]amino]pyrrolidine-3-carbonyl]amino]cyclopentanecarbonyl]amino]pyrrolidine-3-carbonyl]amino]cyclopentanecarbonyl]amino]-4-phenylbutanoyl]amino]-N-[(2S)-4-amino-4-oxo-1-phenylbutan-2-yl]pyrrolidine-3-carboxamide

C80H108N16O12 — CID 11549984

About (3S,4R)-4-[[(3S)-3-[[(1S,2S)-2-[[(3S,4R)-4-[[(1S,2S)-2-[[(3S,4R)-4-[[(1S,2S)-2-[[(3S)-3-[[(3S,4R)-4-[[(3S)-3-acetamido-4-phenylbutanoyl]amino]pyrrolidine-3-carbonyl]amino]-4-phenylbutanoyl]amino]cyclopentanecarbonyl]amino]pyrrolidine-3-carbonyl]amino]cyclopentanecarbonyl]amino]pyrrolidine-3-carbonyl]amino]cyclopentanecarbonyl]amino]-4-phenylbutanoyl]amino]-N-[(2S)-4-amino-4-oxo-1-phenylbutan-2-yl]pyrrolidine-3-carboxamide

(3S,4R)-4-[[(3S)-3-[[(1S,2S)-2-[[(3S,4R)-4-[[(1S,2S)-2-[[(3S,4R)-4-[[(1S,2S)-2-[[(3S)-3-[[(3S,4R)-4-[[(3S)-3-acetamido-4-phenylbutanoyl]amino]pyrrolidine-3-carbonyl]amino]-4-phenylbutanoyl]amino]cyclopentanecarbonyl]amino]pyrrolidine-3-carbonyl]amino]cyclopentanecarbonyl]amino]pyrrolidine-3-carbonyl]amino]cyclopentanecarbonyl]amino]-4-phenylbutanoyl]amino]-N-[(2S)-4-amino-4-oxo-1-phenylbutan-2-yl]pyrrolidine-3-carboxamide (PubChem CID 11549984) has the molecular formula C80H108N16O12 and a molecular weight of 1485.84 g/mol. Its IUPAC name is (3S,4R)-4-[[(3S)-3-[[(1S,2S)-2-[[(3S,4R)-4-[[(1S,2S)-2-[[(3S,4R)-4-[[(1S,2S)-2-[[(3S)-3-[[(3S,4R)-4-[[(3S)-3-acetamido-4-phenylbutanoyl]amino]pyrrolidine-3-carbonyl]amino]-4-phenylbutanoyl]amino]cyclopentanecarbonyl]amino]pyrrolidine-3-carbonyl]amino]cyclopentanecarbonyl]amino]pyrrolidine-3-carbonyl]amino]cyclopentanecarbonyl]amino]-4-phenylbutanoyl]amino]-N-[(2S)-4-amino-4-oxo-1-phenylbutan-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R)-4-[[(3S)-3-[[(1S,2S)-2-[[(3S,4R)-4-[[(1S,2S)-2-[[(3S,4R)-4-[[(1S,2S)-2-[[(3S)-3-[[(3S,4R)-4-[[(3S)-3-acetamido-4-phenylbutanoyl]amino]pyrrolidine-3-carbonyl]amino]-4-phenylbutanoyl]amino]cyclopentanecarbonyl]amino]pyrrolidine-3-carbonyl]amino]cyclopentanecarbonyl]amino]pyrrolidine-3-carbonyl]amino]cyclopentanecarbonyl]amino]-4-phenylbutanoyl]amino]-N-[(2S)-4-amino-4-oxo-1-phenylbutan-2-yl]pyrrolidine-3-carboxamide
• PubChem CID: 11549984
• Molecular Formula: C80H108N16O12
• Molecular Weight: 1485.84 g/mol
• Exact Mass: 1484.83
• IUPAC Name: (3S,4R)-4-[[(3S)-3-[[(1S,2S)-2-[[(3S,4R)-4-[[(1S,2S)-2-[[(3S,4R)-4-[[(1S,2S)-2-[[(3S)-3-[[(3S,4R)-4-[[(3S)-3-acetamido-4-phenylbutanoyl]amino]pyrrolidine-3-carbonyl]amino]-4-phenylbutanoyl]amino]cyclopentanecarbonyl]amino]pyrrolidine-3-carbonyl]amino]cyclopentanecarbonyl]amino]pyrrolidine-3-carbonyl]amino]cyclopentanecarbonyl]amino]-4-phenylbutanoyl]amino]-N-[(2S)-4-amino-4-oxo-1-phenylbutan-2-yl]pyrrolidine-3-carboxamide
• SMILES: CC(=O)N[C@H](CC(=O)N[C@H]1CNC[C@@H]1C(=O)N[C@H](CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CNC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CNC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H](CC(=O)N[C@H]1CNC[C@@H]1C(=O)N[C@H](CC(N)=O)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C80H108N16O12/c1-47(97)86-53(32-49-19-8-3-9-20-49)36-72(100)91-67-44-83-40-60(67)78(106)89-55(34-51-23-12-5-13-24-51)37-71(99)90-63-28-14-25-56(63)75(103)95-68-45-84-41-61(68)80(108)94-65-30-16-27-58(65)76(104)96-69-46-85-42-62(69)79(107)93-64-29-15-26-57(64)74(102)88-54(33-50-21-10-4-11-22-50)38-73(101)92-66-43-82-39-59(66)77(105)87-52(35-70(81)98)31-48-17-6-2-7-18-48/h2-13,17-24,52-69,82-85H,14-16,25-46H2,1H3,(H2,81,98)(H,86,97)(H,87,105)(H,88,102)(H,89,106)(H,90,99)(H,91,100)(H,92,101)(H,93,107)(H,94,108)(H,95,103)(H,96,104)/t52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-/m0/s1
• InChIKey: CVZCOKFOQAIFPZ-FDVIOTQISA-N
• XLogP: -0.37
• TPSA: 411.31 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 16
• Rotatable Bonds: 34
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1485.84
LogP ≤ 5	-0.37
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[[(3S)-3-[[(1S,2S)-2-[[(3S,4R)-4-[[(1S,2S)-2-[[(3S,4R)-4-[[(1S,2S)-2-[[(3S)-3-[[(3S,4R)-4-[[(3S)-3-acetamido-4-phenylbutanoyl]amino]pyrrolidine-3-carbonyl]amino]-4-phenylbutanoyl]amino]cyclopentanecarbonyl]amino]pyrrolidine-3-carbonyl]amino]cyclopentanecarbonyl]amino]pyrrolidine-3-carbonyl]amino]cyclopentanecarbonyl]amino]-4-phenylbutanoyl]amino]-N-[(2S)-4-amino-4-oxo-1-phenylbutan-2-yl]pyrrolidine-3-carboxamide?

The IUPAC name of (3S,4R)-4-[[(3S)-3-[[(1S,2S)-2-[[(3S,4R)-4-[[(1S,2S)-2-[[(3S,4R)-4-[[(1S,2S)-2-[[(3S)-3-[[(3S,4R)-4-[[(3S)-3-acetamido-4-phenylbutanoyl]amino]pyrrolidine-3-carbonyl]amino]-4-phenylbutanoyl]amino]cyclopentanecarbonyl]amino]pyrrolidine-3-carbonyl]amino]cyclopentanecarbonyl]amino]pyrrolidine-3-carbonyl]amino]cyclopentanecarbonyl]amino]-4-phenylbutanoyl]amino]-N-[(2S)-4-amino-4-oxo-1-phenylbutan-2-yl]pyrrolidine-3-carboxamide (CID 11549984) is (3S,4R)-4-[[(3S)-3-[[(1S,2S)-2-[[(3S,4R)-4-[[(1S,2S)-2-[[(3S,4R)-4-[[(1S,2S)-2-[[(3S)-3-[[(3S,4R)-4-[[(3S)-3-acetamido-4-phenylbutanoyl]amino]pyrrolidine-3-carbonyl]amino]-4-phenylbutanoyl]amino]cyclopentanecarbonyl]amino]pyrrolidine-3-carbonyl]amino]cyclopentanecarbonyl]amino]pyrrolidine-3-carbonyl]amino]cyclopentanecarbonyl]amino]-4-phenylbutanoyl]amino]-N-[(2S)-4-amino-4-oxo-1-phenylbutan-2-yl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3S,4R)-4-[[(3S)-3-[[(1S,2S)-2-[[(3S,4R)-4-[[(1S,2S)-2-[[(3S,4R)-4-[[(1S,2S)-2-[[(3S)-3-[[(3S,4R)-4-[[(3S)-3-acetamido-4-phenylbutanoyl]amino]pyrrolidine-3-carbonyl]amino]-4-phenylbutanoyl]amino]cyclopentanecarbonyl]amino]pyrrolidine-3-carbonyl]amino]cyclopentanecarbonyl]amino]pyrrolidine-3-carbonyl]amino]cyclopentanecarbonyl]amino]-4-phenylbutanoyl]amino]-N-[(2S)-4-amino-4-oxo-1-phenylbutan-2-yl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3S,4R)-4-[[(3S)-3-[[(1S,2S)-2-[[(3S,4R)-4-[[(1S,2S)-2-[[(3S,4R)-4-[[(1S,2S)-2-[[(3S)-3-[[(3S,4R)-4-[[(3S)-3-acetamido-4-phenylbutanoyl]amino]pyrrolidine-3-carbonyl]amino]-4-phenylbutanoyl]amino]cyclopentanecarbonyl]amino]pyrrolidine-3-carbonyl]amino]cyclopentanecarbonyl]amino]pyrrolidine-3-carbonyl]amino]cyclopentanecarbonyl]amino]-4-phenylbutanoyl]amino]-N-[(2S)-4-amino-4-oxo-1-phenylbutan-2-yl]pyrrolidine-3-carboxamide is CC(=O)N[C@H](CC(=O)N[C@H]1CNC[C@@H]1C(=O)N[C@H](CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CNC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CNC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H](CC(=O)N[C@H]1CNC[C@@H]1C(=O)N[C@H](CC(N)=O)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1.

What is the InChIKey of (3S,4R)-4-[[(3S)-3-[[(1S,2S)-2-[[(3S,4R)-4-[[(1S,2S)-2-[[(3S,4R)-4-[[(1S,2S)-2-[[(3S)-3-[[(3S,4R)-4-[[(3S)-3-acetamido-4-phenylbutanoyl]amino]pyrrolidine-3-carbonyl]amino]-4-phenylbutanoyl]amino]cyclopentanecarbonyl]amino]pyrrolidine-3-carbonyl]amino]cyclopentanecarbonyl]amino]pyrrolidine-3-carbonyl]amino]cyclopentanecarbonyl]amino]-4-phenylbutanoyl]amino]-N-[(2S)-4-amino-4-oxo-1-phenylbutan-2-yl]pyrrolidine-3-carboxamide?

The InChIKey is CVZCOKFOQAIFPZ-FDVIOTQISA-N. The full InChI is InChI=1S/C80H108N16O12/c1-47(97)86-53(32-49-19-8-3-9-20-49)36-72(100)91-67-44-83-40-60(67)78(106)89-55(34-51-23-12-5-13-24-51)37-71(99)90-63-28-14-25-56(63)75(103)95-68-45-84-41-61(68)80(108)94-65-30-16-27-58(65)76(104)96-69-46-85-42-62(69)79(107)93-64-29-15-26-57(64)74(102)88-54(33-50-21-10-4-11-22-50)38-73(101)92-66-43-82-39-59(66)77(105)87-52(35-70(81)98)31-48-17-6-2-7-18-48/h2-13,17-24,52-69,82-85H,14-16,25-46H2,1H3,(H2,81,98)(H,86,97)(H,87,105)(H,88,102)(H,89,106)(H,90,99)(H,91,100)(H,92,101)(H,93,107)(H,94,108)(H,95,103)(H,96,104)/t52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-/m0/s1.

What are the key properties of (3S,4R)-4-[[(3S)-3-[[(1S,2S)-2-[[(3S,4R)-4-[[(1S,2S)-2-[[(3S,4R)-4-[[(1S,2S)-2-[[(3S)-3-[[(3S,4R)-4-[[(3S)-3-acetamido-4-phenylbutanoyl]amino]pyrrolidine-3-carbonyl]amino]-4-phenylbutanoyl]amino]cyclopentanecarbonyl]amino]pyrrolidine-3-carbonyl]amino]cyclopentanecarbonyl]amino]pyrrolidine-3-carbonyl]amino]cyclopentanecarbonyl]amino]-4-phenylbutanoyl]amino]-N-[(2S)-4-amino-4-oxo-1-phenylbutan-2-yl]pyrrolidine-3-carboxamide?

(3S,4R)-4-[[(3S)-3-[[(1S,2S)-2-[[(3S,4R)-4-[[(1S,2S)-2-[[(3S,4R)-4-[[(1S,2S)-2-[[(3S)-3-[[(3S,4R)-4-[[(3S)-3-acetamido-4-phenylbutanoyl]amino]pyrrolidine-3-carbonyl]amino]-4-phenylbutanoyl]amino]cyclopentanecarbonyl]amino]pyrrolidine-3-carbonyl]amino]cyclopentanecarbonyl]amino]pyrrolidine-3-carbonyl]amino]cyclopentanecarbonyl]amino]-4-phenylbutanoyl]amino]-N-[(2S)-4-amino-4-oxo-1-phenylbutan-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 1485.84 g/mol, XLogP of -0.37, 34 rotatable bonds, 16 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-4-[[(3S)-3-[[(1S,2S)-2-[[(3S,4R)-4-[[(1S,2S)-2-[[(3S,4R)-4-[[(1S,2S)-2-[[(3S)-3-[[(3S,4R)-4-[[(3S)-3-acetamido-4-phenylbutanoyl]amino]pyrrolidine-3-carbonyl]amino]-4-phenylbutanoyl]amino]cyclopentanecarbonyl]amino]pyrrolidine-3-carbonyl]amino]cyclopentanecarbonyl]amino]pyrrolidine-3-carbonyl]amino]cyclopentanecarbonyl]amino]-4-phenylbutanoyl]amino]-N-[(2S)-4-amino-4-oxo-1-phenylbutan-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 11549984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).