(3S,4R)-4-[[(2S)-2-[[(1S,2S)-2-[[(2S)-6-amino-2-[[(1S,2S)-2-[[(2S)-2-[[(3S,4R)-4-[[(2S)-2-[[(1S,2S)-2-[[(2S)-2-[[(3S,4R)-4-[[(2S)-2-[[(1S,2S)-2-[[(2S)-2-[[(3S,4R)-4-aminopyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]hexanoyl]amino]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carboxylic acid

C86H148N20O16 — CID 102402493

About (3S,4R)-4-[[(2S)-2-[[(1S,2S)-2-[[(2S)-6-amino-2-[[(1S,2S)-2-[[(2S)-2-[[(3S,4R)-4-[[(2S)-2-[[(1S,2S)-2-[[(2S)-2-[[(3S,4R)-4-[[(2S)-2-[[(1S,2S)-2-[[(2S)-2-[[(3S,4R)-4-aminopyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]hexanoyl]amino]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carboxylic acid

(3S,4R)-4-[[(2S)-2-[[(1S,2S)-2-[[(2S)-6-amino-2-[[(1S,2S)-2-[[(2S)-2-[[(3S,4R)-4-[[(2S)-2-[[(1S,2S)-2-[[(2S)-2-[[(3S,4R)-4-[[(2S)-2-[[(1S,2S)-2-[[(2S)-2-[[(3S,4R)-4-aminopyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]hexanoyl]amino]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carboxylic acid (PubChem CID 102402493) has the molecular formula C86H148N20O16 and a molecular weight of 1718.25 g/mol. Its IUPAC name is (3S,4R)-4-[[(2S)-2-[[(1S,2S)-2-[[(2S)-6-amino-2-[[(1S,2S)-2-[[(2S)-2-[[(3S,4R)-4-[[(2S)-2-[[(1S,2S)-2-[[(2S)-2-[[(3S,4R)-4-[[(2S)-2-[[(1S,2S)-2-[[(2S)-2-[[(3S,4R)-4-aminopyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]hexanoyl]amino]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4R)-4-[[(2S)-2-[[(1S,2S)-2-[[(2S)-6-amino-2-[[(1S,2S)-2-[[(2S)-2-[[(3S,4R)-4-[[(2S)-2-[[(1S,2S)-2-[[(2S)-2-[[(3S,4R)-4-[[(2S)-2-[[(1S,2S)-2-[[(2S)-2-[[(3S,4R)-4-aminopyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]hexanoyl]amino]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carboxylic acid
• PubChem CID: 102402493
• Molecular Formula: C86H148N20O16
• Molecular Weight: 1718.25 g/mol
• Exact Mass: 1717.14
• IUPAC Name: (3S,4R)-4-[[(2S)-2-[[(1S,2S)-2-[[(2S)-6-amino-2-[[(1S,2S)-2-[[(2S)-2-[[(3S,4R)-4-[[(2S)-2-[[(1S,2S)-2-[[(2S)-2-[[(3S,4R)-4-[[(2S)-2-[[(1S,2S)-2-[[(2S)-2-[[(3S,4R)-4-aminopyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]hexanoyl]amino]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carboxylic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]1CNC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]1CNC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]1CNC[C@@H]1N)C(=O)N[C@H]1CNC[C@@H]1C(=O)O
• InChI: InChI=1S/C86H148N20O16/c1-43(2)29-63(101-76(111)53-35-89-39-57(53)88)80(115)95-60-26-17-21-51(60)74(109)98-66(32-46(7)8)83(118)105-70-41-91-37-55(70)78(113)103-65(31-45(5)6)82(117)96-61-27-18-22-52(61)75(110)99-67(33-47(9)10)84(119)104-69-40-90-36-54(69)77(112)102-64(30-44(3)4)81(116)94-59-25-15-19-49(59)72(107)97-62(23-13-14-28-87)79(114)93-58-24-16-20-50(58)73(108)100-68(34-48(11)12)85(120)106-71-42-92-38-56(71)86(121)122/h43-71,89-92H,13-42,87-88H2,1-12H3,(H,93,114)(H,94,116)(H,95,115)(H,96,117)(H,97,107)(H,98,109)(H,99,110)(H,100,108)(H,101,111)(H,102,112)(H,103,113)(H,104,119)(H,105,118)(H,106,120)(H,121,122)/t49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-/m0/s1
• InChIKey: YWYRTIMWEKPSKL-RPKDIWNQSA-N
• XLogP: -1.33
• TPSA: 544.86 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 21
• Rotatable Bonds: 45
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1718.25
LogP ≤ 5	-1.33
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[[(2S)-2-[[(1S,2S)-2-[[(2S)-6-amino-2-[[(1S,2S)-2-[[(2S)-2-[[(3S,4R)-4-[[(2S)-2-[[(1S,2S)-2-[[(2S)-2-[[(3S,4R)-4-[[(2S)-2-[[(1S,2S)-2-[[(2S)-2-[[(3S,4R)-4-aminopyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]hexanoyl]amino]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carboxylic acid?

The IUPAC name of (3S,4R)-4-[[(2S)-2-[[(1S,2S)-2-[[(2S)-6-amino-2-[[(1S,2S)-2-[[(2S)-2-[[(3S,4R)-4-[[(2S)-2-[[(1S,2S)-2-[[(2S)-2-[[(3S,4R)-4-[[(2S)-2-[[(1S,2S)-2-[[(2S)-2-[[(3S,4R)-4-aminopyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]hexanoyl]amino]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carboxylic acid (CID 102402493) is (3S,4R)-4-[[(2S)-2-[[(1S,2S)-2-[[(2S)-6-amino-2-[[(1S,2S)-2-[[(2S)-2-[[(3S,4R)-4-[[(2S)-2-[[(1S,2S)-2-[[(2S)-2-[[(3S,4R)-4-[[(2S)-2-[[(1S,2S)-2-[[(2S)-2-[[(3S,4R)-4-aminopyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]hexanoyl]amino]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3S,4R)-4-[[(2S)-2-[[(1S,2S)-2-[[(2S)-6-amino-2-[[(1S,2S)-2-[[(2S)-2-[[(3S,4R)-4-[[(2S)-2-[[(1S,2S)-2-[[(2S)-2-[[(3S,4R)-4-[[(2S)-2-[[(1S,2S)-2-[[(2S)-2-[[(3S,4R)-4-aminopyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]hexanoyl]amino]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3S,4R)-4-[[(2S)-2-[[(1S,2S)-2-[[(2S)-6-amino-2-[[(1S,2S)-2-[[(2S)-2-[[(3S,4R)-4-[[(2S)-2-[[(1S,2S)-2-[[(2S)-2-[[(3S,4R)-4-[[(2S)-2-[[(1S,2S)-2-[[(2S)-2-[[(3S,4R)-4-aminopyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]hexanoyl]amino]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carboxylic acid is CC(C)C[C@H](NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]1CNC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]1CNC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]1CNC[C@@H]1N)C(=O)N[C@H]1CNC[C@@H]1C(=O)O.

What is the InChIKey of (3S,4R)-4-[[(2S)-2-[[(1S,2S)-2-[[(2S)-6-amino-2-[[(1S,2S)-2-[[(2S)-2-[[(3S,4R)-4-[[(2S)-2-[[(1S,2S)-2-[[(2S)-2-[[(3S,4R)-4-[[(2S)-2-[[(1S,2S)-2-[[(2S)-2-[[(3S,4R)-4-aminopyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]hexanoyl]amino]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carboxylic acid?

The InChIKey is YWYRTIMWEKPSKL-RPKDIWNQSA-N. The full InChI is InChI=1S/C86H148N20O16/c1-43(2)29-63(101-76(111)53-35-89-39-57(53)88)80(115)95-60-26-17-21-51(60)74(109)98-66(32-46(7)8)83(118)105-70-41-91-37-55(70)78(113)103-65(31-45(5)6)82(117)96-61-27-18-22-52(61)75(110)99-67(33-47(9)10)84(119)104-69-40-90-36-54(69)77(112)102-64(30-44(3)4)81(116)94-59-25-15-19-49(59)72(107)97-62(23-13-14-28-87)79(114)93-58-24-16-20-50(58)73(108)100-68(34-48(11)12)85(120)106-71-42-92-38-56(71)86(121)122/h43-71,89-92H,13-42,87-88H2,1-12H3,(H,93,114)(H,94,116)(H,95,115)(H,96,117)(H,97,107)(H,98,109)(H,99,110)(H,100,108)(H,101,111)(H,102,112)(H,103,113)(H,104,119)(H,105,118)(H,106,120)(H,121,122)/t49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-/m0/s1.

What are the key properties of (3S,4R)-4-[[(2S)-2-[[(1S,2S)-2-[[(2S)-6-amino-2-[[(1S,2S)-2-[[(2S)-2-[[(3S,4R)-4-[[(2S)-2-[[(1S,2S)-2-[[(2S)-2-[[(3S,4R)-4-[[(2S)-2-[[(1S,2S)-2-[[(2S)-2-[[(3S,4R)-4-aminopyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]hexanoyl]amino]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carboxylic acid?

(3S,4R)-4-[[(2S)-2-[[(1S,2S)-2-[[(2S)-6-amino-2-[[(1S,2S)-2-[[(2S)-2-[[(3S,4R)-4-[[(2S)-2-[[(1S,2S)-2-[[(2S)-2-[[(3S,4R)-4-[[(2S)-2-[[(1S,2S)-2-[[(2S)-2-[[(3S,4R)-4-aminopyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]hexanoyl]amino]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carboxylic acid has a molecular weight of 1718.25 g/mol, XLogP of -1.33, 45 rotatable bonds, 21 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-4-[[(2S)-2-[[(1S,2S)-2-[[(2S)-6-amino-2-[[(1S,2S)-2-[[(2S)-2-[[(3S,4R)-4-[[(2S)-2-[[(1S,2S)-2-[[(2S)-2-[[(3S,4R)-4-[[(2S)-2-[[(1S,2S)-2-[[(2S)-2-[[(3S,4R)-4-aminopyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]hexanoyl]amino]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 102402493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).