(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid

C85H146N26O33 — CID 175781849

About (2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid

(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid (PubChem CID 175781849) has the molecular formula C85H146N26O33 and a molecular weight of 2060.25 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
• PubChem CID: 175781849
• Molecular Formula: C85H146N26O33
• Molecular Weight: 2060.25 g/mol
• Exact Mass: 2059.05
• IUPAC Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
• SMILES: [H]/N=C(/N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(=O)O)C(C)C)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)O)C(C)C)C(C)C
• InChI: InChI=1S/C85H146N26O33/c1-33(2)58(75(134)94-32-54(119)104-63(40(13)112)82(141)111-65(42(15)114)81(140)102-50(30-52(89)117)74(133)101-49(29-51(88)116)73(132)100-48(84(143)144)23-25-56(122)123)107-78(137)62(37(9)10)108-83(142)66(43(16)115)110-79(138)61(36(7)8)105-68(127)39(12)96-76(135)60(35(5)6)106-72(131)46(21-19-27-92-85(90)91)98-71(130)45(20-17-18-26-86)99-80(139)64(41(14)113)109-77(136)59(34(3)4)103-53(118)31-93-70(129)47(22-24-55(120)121)97-67(126)38(11)95-69(128)44(87)28-57(124)125/h33-50,58-66,112-115H,17-32,86-87H2,1-16H3,(H2,88,116)(H2,89,117)(H,93,129)(H,94,134)(H,95,128)(H,96,135)(H,97,126)(H,98,130)(H,99,139)(H,100,132)(H,101,133)(H,102,140)(H,103,118)(H,104,119)(H,105,127)(H,106,131)(H,107,137)(H,108,142)(H,109,136)(H,110,138)(H,111,141)(H,120,121)(H,122,123)(H,124,125)(H,143,144)(H4,90,91,92)/t38-,39-,40+,41+,42+,43+,44-,45-,46-,47-,48-,49-,50-,58-,59-,60-,61-,62-,63-,64-,65-,66-/m0/s1
• InChIKey: DDTLYQBFOFCRDT-SAXJHKAASA-N
• XLogP: -13.94
• TPSA: 983.14 Ų
• H-Bond Donors: 34
• H-Bond Acceptors: 32
• Rotatable Bonds: 68
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2060.25
LogP ≤ 5	-13.94
H-Bond Donors ≤ 5	34
H-Bond Acceptors ≤ 10	32

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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid (CID 175781849) is (2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid is [H]/N=C(/N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(=O)O)C(C)C)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)O)C(C)C)C(C)C.

What is the InChIKey of (2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid?

The InChIKey is DDTLYQBFOFCRDT-SAXJHKAASA-N. The full InChI is InChI=1S/C85H146N26O33/c1-33(2)58(75(134)94-32-54(119)104-63(40(13)112)82(141)111-65(42(15)114)81(140)102-50(30-52(89)117)74(133)101-49(29-51(88)116)73(132)100-48(84(143)144)23-25-56(122)123)107-78(137)62(37(9)10)108-83(142)66(43(16)115)110-79(138)61(36(7)8)105-68(127)39(12)96-76(135)60(35(5)6)106-72(131)46(21-19-27-92-85(90)91)98-71(130)45(20-17-18-26-86)99-80(139)64(41(14)113)109-77(136)59(34(3)4)103-53(118)31-93-70(129)47(22-24-55(120)121)97-67(126)38(11)95-69(128)44(87)28-57(124)125/h33-50,58-66,112-115H,17-32,86-87H2,1-16H3,(H2,88,116)(H2,89,117)(H,93,129)(H,94,134)(H,95,128)(H,96,135)(H,97,126)(H,98,130)(H,99,139)(H,100,132)(H,101,133)(H,102,140)(H,103,118)(H,104,119)(H,105,127)(H,106,131)(H,107,137)(H,108,142)(H,109,136)(H,110,138)(H,111,141)(H,120,121)(H,122,123)(H,124,125)(H,143,144)(H4,90,91,92)/t38-,39-,40+,41+,42+,43+,44-,45-,46-,47-,48-,49-,50-,58-,59-,60-,61-,62-,63-,64-,65-,66-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid?

(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid has a molecular weight of 2060.25 g/mol, XLogP of -13.94, 68 rotatable bonds, 34 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 175781849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).