2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2R)-2-[[2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid

C82H119N21O28S — CID 175999450

About 2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2R)-2-[[2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid

2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2R)-2-[[2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid (PubChem CID 175999450) has the molecular formula C82H119N21O28S and a molecular weight of 1879.04 g/mol. Its IUPAC name is 2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2R)-2-[[2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2R)-2-[[2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid
• PubChem CID: 175999450
• Molecular Formula: C82H119N21O28S
• Molecular Weight: 1879.04 g/mol
• Exact Mass: 1877.83
• IUPAC Name: 2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2R)-2-[[2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid
• SMILES: O=C(O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1
• InChI: InChI=1S/C82H119N21O28S/c104-42-22-48(83-28-42)76(125)92-15-1-8-50(92)70(119)85-30-63(111)99-36-43(105)23-57(99)78(127)94-17-3-10-52(94)69(118)84-29-62(110)91-49(41-132)77(126)93-16-2-9-51(93)71(120)86-31-64(112)100-37-44(106)24-58(100)79(128)95-18-4-11-53(95)72(121)87-32-65(113)101-38-45(107)25-59(101)80(129)96-19-5-12-54(96)73(122)88-33-66(114)102-39-46(108)26-60(102)81(130)97-20-6-13-55(97)74(123)89-34-67(115)103-40-47(109)27-61(103)82(131)98-21-7-14-56(98)75(124)90-35-68(116)117/h42-61,83,104-109,132H,1-41H2,(H,84,118)(H,85,119)(H,86,120)(H,87,121)(H,88,122)(H,89,123)(H,90,124)(H,91,110)(H,116,117)/t42-,43-,44-,45-,46-,47-,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+/m1/s1
• InChIKey: KXWUYUILHMXHOF-QSDCBHRCSA-N
• XLogP: -13.23
• TPSA: 647.23 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 29
• Rotatable Bonds: 30
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1879.04
LogP ≤ 5	-13.23
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2R)-2-[[2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2R)-2-[[2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid (CID 175999450) is 2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2R)-2-[[2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2R)-2-[[2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2R)-2-[[2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid is O=C(O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1.

What is the InChIKey of 2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2R)-2-[[2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid?

The InChIKey is KXWUYUILHMXHOF-QSDCBHRCSA-N. The full InChI is InChI=1S/C82H119N21O28S/c104-42-22-48(83-28-42)76(125)92-15-1-8-50(92)70(119)85-30-63(111)99-36-43(105)23-57(99)78(127)94-17-3-10-52(94)69(118)84-29-62(110)91-49(41-132)77(126)93-16-2-9-51(93)71(120)86-31-64(112)100-37-44(106)24-58(100)79(128)95-18-4-11-53(95)72(121)87-32-65(113)101-38-45(107)25-59(101)80(129)96-19-5-12-54(96)73(122)88-33-66(114)102-39-46(108)26-60(102)81(130)97-20-6-13-55(97)74(123)89-34-67(115)103-40-47(109)27-61(103)82(131)98-21-7-14-56(98)75(124)90-35-68(116)117/h42-61,83,104-109,132H,1-41H2,(H,84,118)(H,85,119)(H,86,120)(H,87,121)(H,88,122)(H,89,123)(H,90,124)(H,91,110)(H,116,117)/t42-,43-,44-,45-,46-,47-,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+/m1/s1.

What are the key properties of 2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2R)-2-[[2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid?

2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2R)-2-[[2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid has a molecular weight of 1879.04 g/mol, XLogP of -13.23, 30 rotatable bonds, 17 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2R)-2-[[2-[[(2S)-1-[(2S,4R)-4-hydroxy-1-[2-[[(2S)-1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 175999450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).