(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]hexanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C86H136N24O24S2 — CID 175843618

About (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]hexanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]hexanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 175843618) has the molecular formula C86H136N24O24S2 and a molecular weight of 1954.31 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]hexanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]hexanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 175843618
• Molecular Formula: C86H136N24O24S2
• Molecular Weight: 1954.31 g/mol
• Exact Mass: 1952.96
• IUPAC Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]hexanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)C(C)C)[C@@H](C)CC)C(C)(C)S)C(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@H](CCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O
• InChI: InChI=1S/C86H136N24O24S2/c1-8-43(4)66(107-79(128)63-37-51(116)39-110(63)83(132)65(92)42(2)3)80(129)109-68(86(6,7)136)82(131)103-58(35-46-16-22-49(114)23-17-46)74(123)105-61(40-111)77(126)102-59(38-64(91)117)76(125)97-53(13-11-33-95-85(93)94)70(119)99-56(28-32-90)73(122)108-67(44(5)112)81(130)100-55(27-31-89)71(120)96-52(12-9-10-29-87)69(118)98-54(26-30-88)72(121)101-57(34-45-14-20-48(113)21-15-45)75(124)106-62(41-135)78(127)104-60(84(133)134)36-47-18-24-50(115)25-19-47/h14-25,42-44,51-63,65-68,111-116,135-136H,8-13,26-41,87-90,92H2,1-7H3,(H2,91,117)(H,96,120)(H,97,125)(H,98,118)(H,99,119)(H,100,130)(H,101,121)(H,102,126)(H,103,131)(H,104,127)(H,105,123)(H,106,124)(H,107,128)(H,108,122)(H,109,129)(H,133,134)(H4,93,94,95)/t43-,44+,51+,52-,53-,54-,55+,56-,57-,58-,59-,60-,61-,62-,63-,65-,66-,67-,68+/m0/s1
• InChIKey: NJSJTDJGAWNWOI-ATOLCPKTSA-N
• XLogP: -8.98
• TPSA: 821.48 Ų
• H-Bond Donors: 32
• H-Bond Acceptors: 31
• Rotatable Bonds: 59
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1954.31
LogP ≤ 5	-8.98
H-Bond Donors ≤ 5	32
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]hexanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]hexanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 175843618) is (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]hexanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]hexanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]hexanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)C(C)C)[C@@H](C)CC)C(C)(C)S)C(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@H](CCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O.

What is the InChIKey of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]hexanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is NJSJTDJGAWNWOI-ATOLCPKTSA-N. The full InChI is InChI=1S/C86H136N24O24S2/c1-8-43(4)66(107-79(128)63-37-51(116)39-110(63)83(132)65(92)42(2)3)80(129)109-68(86(6,7)136)82(131)103-58(35-46-16-22-49(114)23-17-46)74(123)105-61(40-111)77(126)102-59(38-64(91)117)76(125)97-53(13-11-33-95-85(93)94)70(119)99-56(28-32-90)73(122)108-67(44(5)112)81(130)100-55(27-31-89)71(120)96-52(12-9-10-29-87)69(118)98-54(26-30-88)72(121)101-57(34-45-14-20-48(113)21-15-45)75(124)106-62(41-135)78(127)104-60(84(133)134)36-47-18-24-50(115)25-19-47/h14-25,42-44,51-63,65-68,111-116,135-136H,8-13,26-41,87-90,92H2,1-7H3,(H2,91,117)(H,96,120)(H,97,125)(H,98,118)(H,99,119)(H,100,130)(H,101,121)(H,102,126)(H,103,131)(H,104,127)(H,105,123)(H,106,124)(H,107,128)(H,108,122)(H,109,129)(H,133,134)(H4,93,94,95)/t43-,44+,51+,52-,53-,54-,55+,56-,57-,58-,59-,60-,61-,62-,63-,65-,66-,67-,68+/m0/s1.

What are the key properties of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]hexanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]hexanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 1954.31 g/mol, XLogP of -8.98, 59 rotatable bonds, 32 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]hexanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 175843618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).