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

C82H136N26O25 — CID 175843749

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

(4S)-4-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2R)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]hexanoyl]amino]butanoyl]amino]butanoyl]amino]-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid (PubChem CID 175843749) has the molecular formula C82H136N26O25 and a molecular weight of 1886.15 g/mol. Its IUPAC name is (4S)-4-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2R)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]hexanoyl]amino]butanoyl]amino]butanoyl]amino]-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2R)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]hexanoyl]amino]butanoyl]amino]butanoyl]amino]-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
• PubChem CID: 175843749
• Molecular Formula: C82H136N26O25
• Molecular Weight: 1886.15 g/mol
• Exact Mass: 1885.02
• IUPAC Name: (4S)-4-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2R)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]hexanoyl]amino]butanoyl]amino]butanoyl]amino]-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCN)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@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CO)C(=O)N[C@H](CCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C82H136N26O25/c1-6-41(4)64(106-77(128)60-36-47(113)38-108(60)80(131)63(90)40(2)3)78(129)101-55(26-32-88)72(123)102-56(34-43-12-16-45(111)17-13-43)75(126)107-65(42(5)110)79(130)103-57(37-61(89)114)74(125)95-49(11-9-33-93-82(91)92)67(118)98-54(25-31-87)73(124)105-59(39-109)76(127)100-53(24-30-86)69(120)94-48(10-7-8-27-83)66(117)97-52(23-29-85)71(122)99-51(22-28-84)70(121)96-50(20-21-62(115)116)68(119)104-58(81(132)133)35-44-14-18-46(112)19-15-44/h12-19,40-42,47-60,63-65,109-113H,6-11,20-39,83-88,90H2,1-5H3,(H2,89,114)(H,94,120)(H,95,125)(H,96,121)(H,97,117)(H,98,118)(H,99,122)(H,100,127)(H,101,129)(H,102,123)(H,103,130)(H,104,119)(H,105,124)(H,106,128)(H,107,126)(H,115,116)(H,132,133)(H4,91,92,93)/t41-,42+,47+,48-,49-,50-,51-,52-,53+,54-,55-,56-,57-,58-,59-,60-,63-,64-,65-/m0/s1
• InChIKey: DMOHGIWICRMELR-AEBIEMDHSA-N
• XLogP: -12.00
• TPSA: 890.59 Ų
• H-Bond Donors: 32
• H-Bond Acceptors: 31
• Rotatable Bonds: 62
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1886.15
LogP ≤ 5	-12.00
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'}

Frequently Asked Questions

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

The IUPAC name of (4S)-4-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2R)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]hexanoyl]amino]butanoyl]amino]butanoyl]amino]-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid (CID 175843749) is (4S)-4-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2R)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]hexanoyl]amino]butanoyl]amino]butanoyl]amino]-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid.

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

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

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

The InChIKey is DMOHGIWICRMELR-AEBIEMDHSA-N. The full InChI is InChI=1S/C82H136N26O25/c1-6-41(4)64(106-77(128)60-36-47(113)38-108(60)80(131)63(90)40(2)3)78(129)101-55(26-32-88)72(123)102-56(34-43-12-16-45(111)17-13-43)75(126)107-65(42(5)110)79(130)103-57(37-61(89)114)74(125)95-49(11-9-33-93-82(91)92)67(118)98-54(25-31-87)73(124)105-59(39-109)76(127)100-53(24-30-86)69(120)94-48(10-7-8-27-83)66(117)97-52(23-29-85)71(122)99-51(22-28-84)70(121)96-50(20-21-62(115)116)68(119)104-58(81(132)133)35-44-14-18-46(112)19-15-44/h12-19,40-42,47-60,63-65,109-113H,6-11,20-39,83-88,90H2,1-5H3,(H2,89,114)(H,94,120)(H,95,125)(H,96,121)(H,97,117)(H,98,118)(H,99,122)(H,100,127)(H,101,129)(H,102,123)(H,103,130)(H,104,119)(H,105,124)(H,106,128)(H,107,126)(H,115,116)(H,132,133)(H4,91,92,93)/t41-,42+,47+,48-,49-,50-,51-,52-,53+,54-,55-,56-,57-,58-,59-,60-,63-,64-,65-/m0/s1.

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

(4S)-4-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2R)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]hexanoyl]amino]butanoyl]amino]butanoyl]amino]-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid has a molecular weight of 1886.15 g/mol, XLogP of -12.00, 62 rotatable bonds, 32 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2R)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]hexanoyl]amino]butanoyl]amino]butanoyl]amino]-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 175843749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).