(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-carbamimidamidophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid

C74H105N19O16S2 — CID 44585827

About (2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-carbamimidamidophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-carbamimidamidophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid (PubChem CID 44585827) has the molecular formula C74H105N19O16S2 and a molecular weight of 1580.90 g/mol. Its IUPAC name is (2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-carbamimidamidophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-carbamimidamidophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 44585827
• Molecular Formula: C74H105N19O16S2
• Molecular Weight: 1580.90 g/mol
• Exact Mass: 1579.74
• IUPAC Name: (2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-carbamimidamidophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1ccc(N/C(N)=N/[H])cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)O)C(C)(C)S
• InChI: InChI=1S/C74H105N19O16S2/c1-41(2)32-56(67(104)87-53(36-46-24-28-48(95)29-25-46)70(107)93-31-15-21-55(93)66(103)88-54(40-110)71(108)109)92(7)59(98)39-91(6)58(97)38-82-63(100)50(33-43-16-10-8-11-17-43)86-64(101)51(35-45-22-26-47(27-23-45)83-73(78)79)84-57(96)37-81-68(105)60(42(3)94)89-69(106)61(74(4,5)111)90-65(102)52(34-44-18-12-9-13-19-44)85-62(99)49(75)20-14-30-80-72(76)77/h8-13,16-19,22-29,41-42,49-56,60-61,94-95,110-111H,14-15,20-21,30-40,75H2,1-7H3,(H,81,105)(H,82,100)(H,84,96)(H,85,99)(H,86,101)(H,87,104)(H,88,103)(H,89,106)(H,90,102)(H,108,109)(H4,76,77,80)(H4,78,79,83)/t42-,49+,50+,51+,52+,53+,54+,55+,56+,60+,61-/m1/s1
• InChIKey: LTJSIONUIYPBNM-GAIGFMGPSA-N
• XLogP: -2.39
• TPSA: 550.41 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 20
• Rotatable Bonds: 42
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1580.90
LogP ≤ 5	-2.39
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	20

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 (2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-carbamimidamidophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of (2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-carbamimidamidophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid (CID 44585827) is (2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-carbamimidamidophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for (2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-carbamimidamidophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for (2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-carbamimidamidophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid is [H]/N=C(\N)NCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1ccc(N/C(N)=N/[H])cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)O)C(C)(C)S.

What is the InChIKey of (2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-carbamimidamidophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is LTJSIONUIYPBNM-GAIGFMGPSA-N. The full InChI is InChI=1S/C74H105N19O16S2/c1-41(2)32-56(67(104)87-53(36-46-24-28-48(95)29-25-46)70(107)93-31-15-21-55(93)66(103)88-54(40-110)71(108)109)92(7)59(98)39-91(6)58(97)38-82-63(100)50(33-43-16-10-8-11-17-43)86-64(101)51(35-45-22-26-47(27-23-45)83-73(78)79)84-57(96)37-81-68(105)60(42(3)94)89-69(106)61(74(4,5)111)90-65(102)52(34-44-18-12-9-13-19-44)85-62(99)49(75)20-14-30-80-72(76)77/h8-13,16-19,22-29,41-42,49-56,60-61,94-95,110-111H,14-15,20-21,30-40,75H2,1-7H3,(H,81,105)(H,82,100)(H,84,96)(H,85,99)(H,86,101)(H,87,104)(H,88,103)(H,89,106)(H,90,102)(H,108,109)(H4,76,77,80)(H4,78,79,83)/t42-,49+,50+,51+,52+,53+,54+,55+,56+,60+,61-/m1/s1.

What are the key properties of (2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-carbamimidamidophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid?

(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-carbamimidamidophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 1580.90 g/mol, XLogP of -2.39, 42 rotatable bonds, 21 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-carbamimidamidophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 44585827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).