(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]butanedioic acid

C79H144N34O22S2 — CID 175979127

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]butanedioic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]butanedioic acid (PubChem CID 175979127) has the molecular formula C79H144N34O22S2 and a molecular weight of 1986.37 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]butanedioic acid
• PubChem CID: 175979127
• Molecular Formula: C79H144N34O22S2
• Molecular Weight: 1986.37 g/mol
• Exact Mass: 1985.06
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]butanedioic acid
• SMILES: [H]/N=C(/N)NCCC[C@H](NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CC(=O)O)C(=O)O
• InChI: InChI=1S/C79H144N34O22S2/c1-7-38(4)57(72(132)105-46(21-14-30-97-78(89)90)64(124)107-49(32-37(2)3)68(128)111-52(35-136)70(130)104-44(19-12-28-95-76(85)86)62(122)101-45(20-13-29-96-77(87)88)65(125)109-51(74(134)135)34-56(117)118)112-67(127)47(22-15-31-98-79(91)92)103-69(129)50(33-55(82)116)108-63(123)42(16-8-9-25-80)100-61(121)43(18-11-27-94-75(83)84)102-66(126)48(23-24-54(81)115)106-73(133)58(40(6)114)113-71(131)53(36-137)110-59(119)39(5)99-60(120)41-17-10-26-93-41/h37-53,57-58,93,114,136-137H,7-36,80H2,1-6H3,(H2,81,115)(H2,82,116)(H,99,120)(H,100,121)(H,101,122)(H,102,126)(H,103,129)(H,104,130)(H,105,132)(H,106,133)(H,107,124)(H,108,123)(H,109,125)(H,110,119)(H,111,128)(H,112,127)(H,113,131)(H,117,118)(H,134,135)(H4,83,84,94)(H4,85,86,95)(H4,87,88,96)(H4,89,90,97)(H4,91,92,98)/t38-,39-,40+,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,57-,58-/m0/s1
• InChIKey: XNLLVTUNAHGIAK-FHIQRLCSSA-N
• XLogP: -12.49
• TPSA: 965.06 Ų
• H-Bond Donors: 39
• H-Bond Acceptors: 29
• Rotatable Bonds: 69
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1986.37
LogP ≤ 5	-12.49
H-Bond Donors ≤ 5	39
H-Bond Acceptors ≤ 10	29

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-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]butanedioic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]butanedioic acid (CID 175979127) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]butanedioic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]butanedioic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]butanedioic acid is [H]/N=C(/N)NCCC[C@H](NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]butanedioic acid?

The InChIKey is XNLLVTUNAHGIAK-FHIQRLCSSA-N. The full InChI is InChI=1S/C79H144N34O22S2/c1-7-38(4)57(72(132)105-46(21-14-30-97-78(89)90)64(124)107-49(32-37(2)3)68(128)111-52(35-136)70(130)104-44(19-12-28-95-76(85)86)62(122)101-45(20-13-29-96-77(87)88)65(125)109-51(74(134)135)34-56(117)118)112-67(127)47(22-15-31-98-79(91)92)103-69(129)50(33-55(82)116)108-63(123)42(16-8-9-25-80)100-61(121)43(18-11-27-94-75(83)84)102-66(126)48(23-24-54(81)115)106-73(133)58(40(6)114)113-71(131)53(36-137)110-59(119)39(5)99-60(120)41-17-10-26-93-41/h37-53,57-58,93,114,136-137H,7-36,80H2,1-6H3,(H2,81,115)(H2,82,116)(H,99,120)(H,100,121)(H,101,122)(H,102,126)(H,103,129)(H,104,130)(H,105,132)(H,106,133)(H,107,124)(H,108,123)(H,109,125)(H,110,119)(H,111,128)(H,112,127)(H,113,131)(H,117,118)(H,134,135)(H4,83,84,94)(H4,85,86,95)(H4,87,88,96)(H4,89,90,97)(H4,91,92,98)/t38-,39-,40+,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,57-,58-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]butanedioic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]butanedioic acid has a molecular weight of 1986.37 g/mol, XLogP of -12.49, 69 rotatable bonds, 39 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]butanedioic acid is sourced from PubChem (CID 175979127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).