(4S)-4-[[(2R)-2-[[(2S)-1-[(2S)-1-[(3R,8R,11S,14S,17R,20S,23S)-3-[(3S)-3-acetamido-6-carbamimidamido-2-oxohexyl]-17-benzyl-14,20-bis(1H-imidazol-4-ylmethyl)-11-(1H-indol-3-ylmethyl)-2,10,13,16,19,22-hexaoxo-5,6-dithia-1,12,15,18,21-pentazabicyclo[21.3.0]hexacosane-8-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid

C86H123N25O17S2 — CID 158068506

About (4S)-4-[[(2R)-2-[[(2S)-1-[(2S)-1-[(3R,8R,11S,14S,17R,20S,23S)-3-[(3S)-3-acetamido-6-carbamimidamido-2-oxohexyl]-17-benzyl-14,20-bis(1H-imidazol-4-ylmethyl)-11-(1H-indol-3-ylmethyl)-2,10,13,16,19,22-hexaoxo-5,6-dithia-1,12,15,18,21-pentazabicyclo[21.3.0]hexacosane-8-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2R)-2-[[(2S)-1-[(2S)-1-[(3R,8R,11S,14S,17R,20S,23S)-3-[(3S)-3-acetamido-6-carbamimidamido-2-oxohexyl]-17-benzyl-14,20-bis(1H-imidazol-4-ylmethyl)-11-(1H-indol-3-ylmethyl)-2,10,13,16,19,22-hexaoxo-5,6-dithia-1,12,15,18,21-pentazabicyclo[21.3.0]hexacosane-8-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 158068506) has the molecular formula C86H123N25O17S2 and a molecular weight of 1843.22 g/mol. Its IUPAC name is (4S)-4-[[(2R)-2-[[(2S)-1-[(2S)-1-[(3R,8R,11S,14S,17R,20S,23S)-3-[(3S)-3-acetamido-6-carbamimidamido-2-oxohexyl]-17-benzyl-14,20-bis(1H-imidazol-4-ylmethyl)-11-(1H-indol-3-ylmethyl)-2,10,13,16,19,22-hexaoxo-5,6-dithia-1,12,15,18,21-pentazabicyclo[21.3.0]hexacosane-8-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2R)-2-[[(2S)-1-[(2S)-1-[(3R,8R,11S,14S,17R,20S,23S)-3-[(3S)-3-acetamido-6-carbamimidamido-2-oxohexyl]-17-benzyl-14,20-bis(1H-imidazol-4-ylmethyl)-11-(1H-indol-3-ylmethyl)-2,10,13,16,19,22-hexaoxo-5,6-dithia-1,12,15,18,21-pentazabicyclo[21.3.0]hexacosane-8-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 158068506
• Molecular Formula: C86H123N25O17S2
• Molecular Weight: 1843.22 g/mol
• Exact Mass: 1841.90
• IUPAC Name: (4S)-4-[[(2R)-2-[[(2S)-1-[(2S)-1-[(3R,8R,11S,14S,17R,20S,23S)-3-[(3S)-3-acetamido-6-carbamimidamido-2-oxohexyl]-17-benzyl-14,20-bis(1H-imidazol-4-ylmethyl)-11-(1H-indol-3-ylmethyl)-2,10,13,16,19,22-hexaoxo-5,6-dithia-1,12,15,18,21-pentazabicyclo[21.3.0]hexacosane-8-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(C)=O)C(=O)C[C@H]1CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCCCN)C(N)=O)CC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCCN2C1=O
• InChI: InChI=1S/C86H123N25O17S2/c1-3-4-20-60(74(118)101-59(73(88)117)22-10-11-30-87)102-76(120)62(28-29-72(115)116)103-75(119)61(24-13-32-96-86(91)92)104-80(124)68-26-15-34-110(68)84(128)69-27-16-35-111(69)83(127)53-39-71(114)63(37-51-42-97-57-21-9-8-19-56(51)57)105-78(122)65(40-54-43-93-47-98-54)107-77(121)64(36-50-17-6-5-7-18-50)106-79(123)66(41-55-44-94-48-99-55)108-81(125)67-25-14-33-109(67)82(126)52(45-129-130-46-53)38-70(113)58(100-49(2)112)23-12-31-95-85(89)90/h5-9,17-19,21,42-44,47-48,52-53,58-69,97H,3-4,10-16,20,22-41,45-46,87H2,1-2H3,(H2,88,117)(H,93,98)(H,94,99)(H,100,112)(H,101,118)(H,102,120)(H,103,119)(H,104,124)(H,105,122)(H,106,123)(H,107,121)(H,108,125)(H,115,116)(H4,89,90,95)(H4,91,92,96)/t52-,53-,58-,59-,60-,61+,62-,63-,64+,65-,66-,67-,68-,69-/m0/s1
• InChIKey: FLNJDLAAXLAJKV-IMKKTKBISA-N
• XLogP: -1.02
• TPSA: 660.33 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 23
• Rotatable Bonds: 41
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1843.22
LogP ≤ 5	-1.02
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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-[[(2R)-2-[[(2S)-1-[(2S)-1-[(3R,8R,11S,14S,17R,20S,23S)-3-[(3S)-3-acetamido-6-carbamimidamido-2-oxohexyl]-17-benzyl-14,20-bis(1H-imidazol-4-ylmethyl)-11-(1H-indol-3-ylmethyl)-2,10,13,16,19,22-hexaoxo-5,6-dithia-1,12,15,18,21-pentazabicyclo[21.3.0]hexacosane-8-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2R)-2-[[(2S)-1-[(2S)-1-[(3R,8R,11S,14S,17R,20S,23S)-3-[(3S)-3-acetamido-6-carbamimidamido-2-oxohexyl]-17-benzyl-14,20-bis(1H-imidazol-4-ylmethyl)-11-(1H-indol-3-ylmethyl)-2,10,13,16,19,22-hexaoxo-5,6-dithia-1,12,15,18,21-pentazabicyclo[21.3.0]hexacosane-8-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid (CID 158068506) is (4S)-4-[[(2R)-2-[[(2S)-1-[(2S)-1-[(3R,8R,11S,14S,17R,20S,23S)-3-[(3S)-3-acetamido-6-carbamimidamido-2-oxohexyl]-17-benzyl-14,20-bis(1H-imidazol-4-ylmethyl)-11-(1H-indol-3-ylmethyl)-2,10,13,16,19,22-hexaoxo-5,6-dithia-1,12,15,18,21-pentazabicyclo[21.3.0]hexacosane-8-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2R)-2-[[(2S)-1-[(2S)-1-[(3R,8R,11S,14S,17R,20S,23S)-3-[(3S)-3-acetamido-6-carbamimidamido-2-oxohexyl]-17-benzyl-14,20-bis(1H-imidazol-4-ylmethyl)-11-(1H-indol-3-ylmethyl)-2,10,13,16,19,22-hexaoxo-5,6-dithia-1,12,15,18,21-pentazabicyclo[21.3.0]hexacosane-8-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2R)-2-[[(2S)-1-[(2S)-1-[(3R,8R,11S,14S,17R,20S,23S)-3-[(3S)-3-acetamido-6-carbamimidamido-2-oxohexyl]-17-benzyl-14,20-bis(1H-imidazol-4-ylmethyl)-11-(1H-indol-3-ylmethyl)-2,10,13,16,19,22-hexaoxo-5,6-dithia-1,12,15,18,21-pentazabicyclo[21.3.0]hexacosane-8-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid is [H]/N=C(\N)NCCC[C@H](NC(C)=O)C(=O)C[C@H]1CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCCCN)C(N)=O)CC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCCN2C1=O.

What is the InChIKey of (4S)-4-[[(2R)-2-[[(2S)-1-[(2S)-1-[(3R,8R,11S,14S,17R,20S,23S)-3-[(3S)-3-acetamido-6-carbamimidamido-2-oxohexyl]-17-benzyl-14,20-bis(1H-imidazol-4-ylmethyl)-11-(1H-indol-3-ylmethyl)-2,10,13,16,19,22-hexaoxo-5,6-dithia-1,12,15,18,21-pentazabicyclo[21.3.0]hexacosane-8-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is FLNJDLAAXLAJKV-IMKKTKBISA-N. The full InChI is InChI=1S/C86H123N25O17S2/c1-3-4-20-60(74(118)101-59(73(88)117)22-10-11-30-87)102-76(120)62(28-29-72(115)116)103-75(119)61(24-13-32-96-86(91)92)104-80(124)68-26-15-34-110(68)84(128)69-27-16-35-111(69)83(127)53-39-71(114)63(37-51-42-97-57-21-9-8-19-56(51)57)105-78(122)65(40-54-43-93-47-98-54)107-77(121)64(36-50-17-6-5-7-18-50)106-79(123)66(41-55-44-94-48-99-55)108-81(125)67-25-14-33-109(67)82(126)52(45-129-130-46-53)38-70(113)58(100-49(2)112)23-12-31-95-85(89)90/h5-9,17-19,21,42-44,47-48,52-53,58-69,97H,3-4,10-16,20,22-41,45-46,87H2,1-2H3,(H2,88,117)(H,93,98)(H,94,99)(H,100,112)(H,101,118)(H,102,120)(H,103,119)(H,104,124)(H,105,122)(H,106,123)(H,107,121)(H,108,125)(H,115,116)(H4,89,90,95)(H4,91,92,96)/t52-,53-,58-,59-,60-,61+,62-,63-,64+,65-,66-,67-,68-,69-/m0/s1.

What are the key properties of (4S)-4-[[(2R)-2-[[(2S)-1-[(2S)-1-[(3R,8R,11S,14S,17R,20S,23S)-3-[(3S)-3-acetamido-6-carbamimidamido-2-oxohexyl]-17-benzyl-14,20-bis(1H-imidazol-4-ylmethyl)-11-(1H-indol-3-ylmethyl)-2,10,13,16,19,22-hexaoxo-5,6-dithia-1,12,15,18,21-pentazabicyclo[21.3.0]hexacosane-8-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2R)-2-[[(2S)-1-[(2S)-1-[(3R,8R,11S,14S,17R,20S,23S)-3-[(3S)-3-acetamido-6-carbamimidamido-2-oxohexyl]-17-benzyl-14,20-bis(1H-imidazol-4-ylmethyl)-11-(1H-indol-3-ylmethyl)-2,10,13,16,19,22-hexaoxo-5,6-dithia-1,12,15,18,21-pentazabicyclo[21.3.0]hexacosane-8-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1843.22 g/mol, XLogP of -1.02, 41 rotatable bonds, 21 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2R)-2-[[(2S)-1-[(2S)-1-[(3R,8R,11S,14S,17R,20S,23S)-3-[(3S)-3-acetamido-6-carbamimidamido-2-oxohexyl]-17-benzyl-14,20-bis(1H-imidazol-4-ylmethyl)-11-(1H-indol-3-ylmethyl)-2,10,13,16,19,22-hexaoxo-5,6-dithia-1,12,15,18,21-pentazabicyclo[21.3.0]hexacosane-8-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 158068506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).