(4S)-4-[[(2R)-2-[[(2S)-1-[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-2-methylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2R)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid

C83H123N29O17S2 — CID 166661002

About (4S)-4-[[(2R)-2-[[(2S)-1-[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-2-methylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2R)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2R)-2-[[(2S)-1-[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-2-methylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2R)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 166661002) has the molecular formula C83H123N29O17S2 and a molecular weight of 1863.22 g/mol. Its IUPAC name is (4S)-4-[[(2R)-2-[[(2S)-1-[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-2-methylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2R)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2R)-2-[[(2S)-1-[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-2-methylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2R)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 166661002
• Molecular Formula: C83H123N29O17S2
• Molecular Weight: 1863.22 g/mol
• Exact Mass: 1861.91
• IUPAC Name: (4S)-4-[[(2R)-2-[[(2S)-1-[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-2-methylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2R)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H](NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C(C)(C)NC(=O)[C@H](CS)NC(C)=O)C(N)=O
• InChI: InChI=1S/C83H123N29O17S2/c1-5-6-20-53(68(118)102-54(23-13-30-94-81(87)88)67(117)100-52(66(84)116)22-12-29-93-80(85)86)101-70(120)56(27-28-65(114)115)103-69(119)55(24-14-31-95-82(89)90)104-76(126)63-25-15-32-111(63)78(128)64-26-16-33-112(64)77(127)62(42-131)108-72(122)58(35-47-38-96-51-21-11-10-19-50(47)51)106-73(123)59(36-48-39-91-43-97-48)107-71(121)57(34-46-17-8-7-9-18-46)105-74(124)60(37-49-40-92-44-98-49)109-79(129)83(3,4)110-75(125)61(41-130)99-45(2)113/h7-11,17-19,21,38-40,43-44,52-64,96,130-131H,5-6,12-16,20,22-37,41-42H2,1-4H3,(H2,84,116)(H,91,97)(H,92,98)(H,99,113)(H,100,117)(H,101,120)(H,102,118)(H,103,119)(H,104,126)(H,105,124)(H,106,123)(H,107,121)(H,108,122)(H,109,129)(H,110,125)(H,114,115)(H4,85,86,93)(H4,87,88,94)(H4,89,90,95)/t52-,53+,54-,55-,56+,57-,58+,59+,60+,61+,62+,63+,64+/m1/s1
• InChIKey: OFAGXYVCGMRGIC-SLGBERMCSA-N
• XLogP: -4.70
• TPSA: 729.06 Ų
• H-Bond Donors: 28
• H-Bond Acceptors: 23
• Rotatable Bonds: 54
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1863.22
LogP ≤ 5	-4.70
H-Bond Donors ≤ 5	28
H-Bond Acceptors ≤ 10	23

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 (4S)-4-[[(2R)-2-[[(2S)-1-[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-2-methylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2R)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2R)-2-[[(2S)-1-[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-2-methylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2R)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid (CID 166661002) is (4S)-4-[[(2R)-2-[[(2S)-1-[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-2-methylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2R)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-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-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-2-methylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2R)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2R)-2-[[(2S)-1-[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-2-methylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2R)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid is [H]/N=C(\N)NCCC[C@@H](NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C(C)(C)NC(=O)[C@H](CS)NC(C)=O)C(N)=O.

What is the InChIKey of (4S)-4-[[(2R)-2-[[(2S)-1-[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-2-methylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2R)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is OFAGXYVCGMRGIC-SLGBERMCSA-N. The full InChI is InChI=1S/C83H123N29O17S2/c1-5-6-20-53(68(118)102-54(23-13-30-94-81(87)88)67(117)100-52(66(84)116)22-12-29-93-80(85)86)101-70(120)56(27-28-65(114)115)103-69(119)55(24-14-31-95-82(89)90)104-76(126)63-25-15-32-111(63)78(128)64-26-16-33-112(64)77(127)62(42-131)108-72(122)58(35-47-38-96-51-21-11-10-19-50(47)51)106-73(123)59(36-48-39-91-43-97-48)107-71(121)57(34-46-17-8-7-9-18-46)105-74(124)60(37-49-40-92-44-98-49)109-79(129)83(3,4)110-75(125)61(41-130)99-45(2)113/h7-11,17-19,21,38-40,43-44,52-64,96,130-131H,5-6,12-16,20,22-37,41-42H2,1-4H3,(H2,84,116)(H,91,97)(H,92,98)(H,99,113)(H,100,117)(H,101,120)(H,102,118)(H,103,119)(H,104,126)(H,105,124)(H,106,123)(H,107,121)(H,108,122)(H,109,129)(H,110,125)(H,114,115)(H4,85,86,93)(H4,87,88,94)(H4,89,90,95)/t52-,53+,54-,55-,56+,57-,58+,59+,60+,61+,62+,63+,64+/m1/s1.

What are the key properties of (4S)-4-[[(2R)-2-[[(2S)-1-[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-2-methylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2R)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2R)-2-[[(2S)-1-[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-2-methylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2R)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1863.22 g/mol, XLogP of -4.70, 54 rotatable bonds, 28 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-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-2-methylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2R)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 166661002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).