2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetic acid

C84H132N24O19S3 — CID 71583683

About 2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetic acid

2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetic acid (PubChem CID 71583683) has the molecular formula C84H132N24O19S3 and a molecular weight of 1878.33 g/mol. Its IUPAC name is 2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetic acid
• PubChem CID: 71583683
• Molecular Formula: C84H132N24O19S3
• Molecular Weight: 1878.33 g/mol
• Exact Mass: 1876.93
• IUPAC Name: 2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetic acid
• SMILES: [H]/N=C(/N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCSC)[C@@H](C)CC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O
• InChI: InChI=1S/C84H132N24O19S3/c1-8-47(2)68(107-80(124)65-27-19-34-108(65)83(127)54(87)28-35-128-5)82(126)104-61(38-50-20-10-9-11-21-50)76(120)103-62(39-51-41-92-55-23-13-12-22-53(51)55)77(121)97-56(24-14-16-31-85)72(116)96-48(3)70(114)102-63(40-52-42-90-46-95-52)78(122)98-58(26-18-33-91-84(88)89)74(118)101-60(30-37-130-7)75(119)105-64(45-109)79(123)99-57(25-15-17-32-86)73(117)100-59(29-36-129-6)71(115)93-43-66(111)106-69(49(4)110)81(125)94-44-67(112)113/h9-13,20-23,41-42,46-49,54,56-65,68-69,92,109-110H,8,14-19,24-40,43-45,85-87H2,1-7H3,(H,90,95)(H,93,115)(H,94,125)(H,96,116)(H,97,121)(H,98,122)(H,99,123)(H,100,117)(H,101,118)(H,102,114)(H,103,120)(H,104,126)(H,105,119)(H,106,111)(H,107,124)(H,112,113)(H4,88,89,91)/t47-,48-,49+,54-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,68-,69-/m0/s1
• InChIKey: QXGWCJMJSXDDHF-JCAQYECJSA-N
• XLogP: -4.41
• TPSA: 689.90 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 26
• Rotatable Bonds: 61
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1878.33
LogP ≤ 5	-4.41
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	26

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 2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetic acid (CID 71583683) is 2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetic acid is [H]/N=C(/N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCSC)[C@@H](C)CC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O.

What is the InChIKey of 2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetic acid?

The InChIKey is QXGWCJMJSXDDHF-JCAQYECJSA-N. The full InChI is InChI=1S/C84H132N24O19S3/c1-8-47(2)68(107-80(124)65-27-19-34-108(65)83(127)54(87)28-35-128-5)82(126)104-61(38-50-20-10-9-11-21-50)76(120)103-62(39-51-41-92-55-23-13-12-22-53(51)55)77(121)97-56(24-14-16-31-85)72(116)96-48(3)70(114)102-63(40-52-42-90-46-95-52)78(122)98-58(26-18-33-91-84(88)89)74(118)101-60(30-37-130-7)75(119)105-64(45-109)79(123)99-57(25-15-17-32-86)73(117)100-59(29-36-129-6)71(115)93-43-66(111)106-69(49(4)110)81(125)94-44-67(112)113/h9-13,20-23,41-42,46-49,54,56-65,68-69,92,109-110H,8,14-19,24-40,43-45,85-87H2,1-7H3,(H,90,95)(H,93,115)(H,94,125)(H,96,116)(H,97,121)(H,98,122)(H,99,123)(H,100,117)(H,101,118)(H,102,114)(H,103,120)(H,104,126)(H,105,119)(H,106,111)(H,107,124)(H,112,113)(H4,88,89,91)/t47-,48-,49+,54-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,68-,69-/m0/s1.

What are the key properties of 2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetic acid?

2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetic acid has a molecular weight of 1878.33 g/mol, XLogP of -4.41, 61 rotatable bonds, 25 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetic acid is sourced from PubChem (CID 71583683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).