(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[2-[[(2S)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid

C82H115N21O22S2 — CID 88822855

About (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[2-[[(2S)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[2-[[(2S)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 88822855) has the molecular formula C82H115N21O22S2 and a molecular weight of 1811.08 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[2-[[(2S)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[2-[[(2S)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 88822855
• Molecular Formula: C82H115N21O22S2
• Molecular Weight: 1811.08 g/mol
• Exact Mass: 1809.80
• IUPAC Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[2-[[(2S)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CC(O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)CNC(=O)CN)C(C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O
• InChI: InChI=1S/C82H115N21O22S2/c1-44(91-66(110)39-89-65(109)38-88-64(108)36-85)70(112)90-40-67(111)92-61(42-126)79(121)94-53(27-15-17-29-83)71(113)98-59(35-63(86)107)76(118)96-55(31-47-19-7-4-8-20-47)73(115)95-56(32-48-21-9-5-10-22-48)74(116)97-58(34-50-37-87-52-26-14-13-25-51(50)52)75(117)93-54(28-16-18-30-84)72(114)102-68(45(2)105)80(122)99-57(33-49-23-11-6-12-24-49)77(119)103-69(46(3)106)81(123)100-60(41-104)78(120)101-62(43-127)82(124)125/h4-14,19-26,37,44-46,53-62,68-69,87,104-106,126-127H,15-18,27-36,38-43,83-85H2,1-3H3,(H2,86,107)(H,88,108)(H,89,109)(H,90,112)(H,91,110)(H,92,111)(H,93,117)(H,94,121)(H,95,115)(H,96,118)(H,97,116)(H,98,113)(H,99,122)(H,100,123)(H,101,120)(H,102,114)(H,103,119)(H,124,125)/t44-,45?,46?,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,68-,69-/m0/s1
• InChIKey: BEXQOFKMJBQVSB-CJRZZBKBSA-N
• XLogP: -8.10
• TPSA: 700.53 Ų
• H-Bond Donors: 27
• H-Bond Acceptors: 26
• Rotatable Bonds: 56
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1811.08
LogP ≤ 5	-8.10
H-Bond Donors ≤ 5	27
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[2-[[(2S)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[2-[[(2S)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid (CID 88822855) is (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[2-[[(2S)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[2-[[(2S)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[2-[[(2S)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid is CC(O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)CNC(=O)CN)C(C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O.

What is the InChIKey of (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[2-[[(2S)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is BEXQOFKMJBQVSB-CJRZZBKBSA-N. The full InChI is InChI=1S/C82H115N21O22S2/c1-44(91-66(110)39-89-65(109)38-88-64(108)36-85)70(112)90-40-67(111)92-61(42-126)79(121)94-53(27-15-17-29-83)71(113)98-59(35-63(86)107)76(118)96-55(31-47-19-7-4-8-20-47)73(115)95-56(32-48-21-9-5-10-22-48)74(116)97-58(34-50-37-87-52-26-14-13-25-51(50)52)75(117)93-54(28-16-18-30-84)72(114)102-68(45(2)105)80(122)99-57(33-49-23-11-6-12-24-49)77(119)103-69(46(3)106)81(123)100-60(41-104)78(120)101-62(43-127)82(124)125/h4-14,19-26,37,44-46,53-62,68-69,87,104-106,126-127H,15-18,27-36,38-43,83-85H2,1-3H3,(H2,86,107)(H,88,108)(H,89,109)(H,90,112)(H,91,110)(H,92,111)(H,93,117)(H,94,121)(H,95,115)(H,96,118)(H,97,116)(H,98,113)(H,99,122)(H,100,123)(H,101,120)(H,102,114)(H,103,119)(H,124,125)/t44-,45?,46?,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,68-,69-/m0/s1.

What are the key properties of (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[2-[[(2S)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid?

(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[2-[[(2S)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 1811.08 g/mol, XLogP of -8.10, 56 rotatable bonds, 27 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[2-[[(2S)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 88822855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).