4-[[2-[[1-[1-[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]-5-[[1-[[1-amino-6-[[2-[2-[2-[[17-imino-17-(2-iminohydrazinyl)heptadecanoyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid

C105H164N28O26S2 — CID 123281917

About 4-[[2-[[1-[1-[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]-5-[[1-[[1-amino-6-[[2-[2-[2-[[17-imino-17-(2-iminohydrazinyl)heptadecanoyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid

4-[[2-[[1-[1-[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]-5-[[1-[[1-amino-6-[[2-[2-[2-[[17-imino-17-(2-iminohydrazinyl)heptadecanoyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 123281917) has the molecular formula C105H164N28O26S2 and a molecular weight of 2298.77 g/mol. Its IUPAC name is 4-[[2-[[1-[1-[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]-5-[[1-[[1-amino-6-[[2-[2-[2-[[17-imino-17-(2-iminohydrazinyl)heptadecanoyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[[1-[1-[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]-5-[[1-[[1-amino-6-[[2-[2-[2-[[17-imino-17-(2-iminohydrazinyl)heptadecanoyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 123281917
• Molecular Formula: C105H164N28O26S2
• Molecular Weight: 2298.77 g/mol
• Exact Mass: 2297.18
• IUPAC Name: 4-[[2-[[1-[1-[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]-5-[[1-[[1-amino-6-[[2-[2-[2-[[17-imino-17-(2-iminohydrazinyl)heptadecanoyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
• SMILES: [H]/N=C(/CCCCCCCCCCCCCCCC(=O)NCCOCCOCC(=O)NCCCCC(NC(=O)C(CCCCN(CC(=O)O)CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CS)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CCC(=O)O)NC(=O)C(CS)NC(C)=O)C(N)=O)N/N=N/[H]
• InChI: InChI=1S/C105H164N28O26S2/c1-66(134)118-81(63-160)101(154)123-77(42-44-89(139)140)97(150)127-80(57-69-59-112-65-117-69)100(153)125-78(55-67-29-14-13-15-30-67)98(151)121-75(36-26-47-115-105(109)110)95(148)126-79(56-68-58-116-71-32-19-18-31-70(68)71)99(152)128-82(64-161)103(156)133-51-28-38-84(133)104(157)132-50-27-37-83(132)102(155)124-74(34-20-23-45-106)94(147)122-76(41-43-88(137)138)96(149)120-73(35-22-25-49-131(60-90(141)142)61-91(143)144)93(146)119-72(92(108)145)33-21-24-46-113-87(136)62-159-54-53-158-52-48-114-86(135)40-17-12-10-8-6-4-2-3-5-7-9-11-16-39-85(107)129-130-111/h13-15,18-19,29-32,58-59,65,72-84,116,160-161H,2-12,16-17,20-28,33-57,60-64,106H2,1H3,(H2,108,145)(H,112,117)(H,113,136)(H,114,135)(H,118,134)(H,119,146)(H,120,149)(H,121,151)(H,122,147)(H,123,154)(H,124,155)(H,125,153)(H,126,148)(H,127,150)(H,128,152)(H,137,138)(H,139,140)(H,141,142)(H,143,144)(H3,107,111,129)(H4,109,110,115)
• InChIKey: IKLUWBXZSRILEN-UHFFFAOYSA-N
• XLogP: 0.16
• TPSA: 837.39 Ų
• H-Bond Donors: 29
• H-Bond Acceptors: 31
• Rotatable Bonds: 85
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2298.77
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	29
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 4-[[2-[[1-[1-[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]-5-[[1-[[1-amino-6-[[2-[2-[2-[[17-imino-17-(2-iminohydrazinyl)heptadecanoyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-[[2-[[1-[1-[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]-5-[[1-[[1-amino-6-[[2-[2-[2-[[17-imino-17-(2-iminohydrazinyl)heptadecanoyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid (CID 123281917) is 4-[[2-[[1-[1-[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]-5-[[1-[[1-amino-6-[[2-[2-[2-[[17-imino-17-(2-iminohydrazinyl)heptadecanoyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[[2-[[1-[1-[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]-5-[[1-[[1-amino-6-[[2-[2-[2-[[17-imino-17-(2-iminohydrazinyl)heptadecanoyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[[2-[[1-[1-[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]-5-[[1-[[1-amino-6-[[2-[2-[2-[[17-imino-17-(2-iminohydrazinyl)heptadecanoyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid is [H]/N=C(/CCCCCCCCCCCCCCCC(=O)NCCOCCOCC(=O)NCCCCC(NC(=O)C(CCCCN(CC(=O)O)CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CS)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CCC(=O)O)NC(=O)C(CS)NC(C)=O)C(N)=O)N/N=N/[H].

What is the InChIKey of 4-[[2-[[1-[1-[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]-5-[[1-[[1-amino-6-[[2-[2-[2-[[17-imino-17-(2-iminohydrazinyl)heptadecanoyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is IKLUWBXZSRILEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C105H164N28O26S2/c1-66(134)118-81(63-160)101(154)123-77(42-44-89(139)140)97(150)127-80(57-69-59-112-65-117-69)100(153)125-78(55-67-29-14-13-15-30-67)98(151)121-75(36-26-47-115-105(109)110)95(148)126-79(56-68-58-116-71-32-19-18-31-70(68)71)99(152)128-82(64-161)103(156)133-51-28-38-84(133)104(157)132-50-27-37-83(132)102(155)124-74(34-20-23-45-106)94(147)122-76(41-43-88(137)138)96(149)120-73(35-22-25-49-131(60-90(141)142)61-91(143)144)93(146)119-72(92(108)145)33-21-24-46-113-87(136)62-159-54-53-158-52-48-114-86(135)40-17-12-10-8-6-4-2-3-5-7-9-11-16-39-85(107)129-130-111/h13-15,18-19,29-32,58-59,65,72-84,116,160-161H,2-12,16-17,20-28,33-57,60-64,106H2,1H3,(H2,108,145)(H,112,117)(H,113,136)(H,114,135)(H,118,134)(H,119,146)(H,120,149)(H,121,151)(H,122,147)(H,123,154)(H,124,155)(H,125,153)(H,126,148)(H,127,150)(H,128,152)(H,137,138)(H,139,140)(H,141,142)(H,143,144)(H3,107,111,129)(H4,109,110,115).

What are the key properties of 4-[[2-[[1-[1-[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]-5-[[1-[[1-amino-6-[[2-[2-[2-[[17-imino-17-(2-iminohydrazinyl)heptadecanoyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

4-[[2-[[1-[1-[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]-5-[[1-[[1-amino-6-[[2-[2-[2-[[17-imino-17-(2-iminohydrazinyl)heptadecanoyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 2298.77 g/mol, XLogP of 0.16, 85 rotatable bonds, 29 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[1-[1-[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]-5-[[1-[[1-amino-6-[[2-[2-[2-[[17-imino-17-(2-iminohydrazinyl)heptadecanoyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 123281917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).