(2R)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]azetidine-2-carbonyl]amino]-6-aminohexanoic acid

C82H105N19O20S2 — CID 155544736

About (2R)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]azetidine-2-carbonyl]amino]-6-aminohexanoic acid

(2R)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]azetidine-2-carbonyl]amino]-6-aminohexanoic acid (PubChem CID 155544736) has the molecular formula C82H105N19O20S2 and a molecular weight of 1740.99 g/mol. Its IUPAC name is (2R)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]azetidine-2-carbonyl]amino]-6-aminohexanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]azetidine-2-carbonyl]amino]-6-aminohexanoic acid
• PubChem CID: 155544736
• Molecular Formula: C82H105N19O20S2
• Molecular Weight: 1740.99 g/mol
• Exact Mass: 1739.72
• IUPAC Name: (2R)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]azetidine-2-carbonyl]amino]-6-aminohexanoic acid
• SMILES: CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N1CC[C@H]1C(=O)N[C@H](CCCCN)C(=O)O)[C@@H](C)O)C(C)C
• InChI: InChI=1S/C82H105N19O20S2/c1-42(2)68(99-75(113)60(32-49-36-86-55-20-12-10-18-53(49)55)95-74(112)62(34-67(106)107)92-70(108)43(3)89-77(115)63(39-122)90-45(5)103)80(118)98-64(40-123)78(116)93-58(30-47-22-24-51(104)25-23-47)72(110)94-59(31-48-35-85-54-19-11-9-17-52(48)54)73(111)96-61(33-50-37-84-41-88-50)76(114)100-69(44(4)102)81(119)97-57(29-46-15-7-6-8-16-46)71(109)87-38-66(105)101-28-26-65(101)79(117)91-56(82(120)121)21-13-14-27-83/h6-12,15-20,22-25,35-37,41-44,56-65,68-69,85-86,102,104,122-123H,13-14,21,26-34,38-40,83H2,1-5H3,(H,84,88)(H,87,109)(H,89,115)(H,90,103)(H,91,117)(H,92,108)(H,93,116)(H,94,110)(H,95,112)(H,96,111)(H,97,119)(H,98,118)(H,99,113)(H,100,114)(H,106,107)(H,120,121)/t43-,44+,56+,57-,58-,59-,60-,61-,62-,63-,64-,65-,68-,69-/m0/s1
• InChIKey: ZULWMTXUSMPBIH-WYTVYOKCSA-N
• XLogP: -2.25
• TPSA: 599.95 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 22
• Rotatable Bonds: 47
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1740.99
LogP ≤ 5	-2.25
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	22

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)-1-[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]azetidine-2-carbonyl]amino]-6-aminohexanoic acid?

The IUPAC name of (2R)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]azetidine-2-carbonyl]amino]-6-aminohexanoic acid (CID 155544736) is (2R)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]azetidine-2-carbonyl]amino]-6-aminohexanoic acid.

What is the SMILES notation for (2R)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]azetidine-2-carbonyl]amino]-6-aminohexanoic acid?

The canonical SMILES for (2R)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]azetidine-2-carbonyl]amino]-6-aminohexanoic acid is CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N1CC[C@H]1C(=O)N[C@H](CCCCN)C(=O)O)[C@@H](C)O)C(C)C.

What is the InChIKey of (2R)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]azetidine-2-carbonyl]amino]-6-aminohexanoic acid?

The InChIKey is ZULWMTXUSMPBIH-WYTVYOKCSA-N. The full InChI is InChI=1S/C82H105N19O20S2/c1-42(2)68(99-75(113)60(32-49-36-86-55-20-12-10-18-53(49)55)95-74(112)62(34-67(106)107)92-70(108)43(3)89-77(115)63(39-122)90-45(5)103)80(118)98-64(40-123)78(116)93-58(30-47-22-24-51(104)25-23-47)72(110)94-59(31-48-35-85-54-19-11-9-17-52(48)54)73(111)96-61(33-50-37-84-41-88-50)76(114)100-69(44(4)102)81(119)97-57(29-46-15-7-6-8-16-46)71(109)87-38-66(105)101-28-26-65(101)79(117)91-56(82(120)121)21-13-14-27-83/h6-12,15-20,22-25,35-37,41-44,56-65,68-69,85-86,102,104,122-123H,13-14,21,26-34,38-40,83H2,1-5H3,(H,84,88)(H,87,109)(H,89,115)(H,90,103)(H,91,117)(H,92,108)(H,93,116)(H,94,110)(H,95,112)(H,96,111)(H,97,119)(H,98,118)(H,99,113)(H,100,114)(H,106,107)(H,120,121)/t43-,44+,56+,57-,58-,59-,60-,61-,62-,63-,64-,65-,68-,69-/m0/s1.

What are the key properties of (2R)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]azetidine-2-carbonyl]amino]-6-aminohexanoic acid?

(2R)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]azetidine-2-carbonyl]amino]-6-aminohexanoic acid has a molecular weight of 1740.99 g/mol, XLogP of -2.25, 47 rotatable bonds, 23 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]azetidine-2-carbonyl]amino]-6-aminohexanoic acid is sourced from PubChem (CID 155544736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).