1-[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid

C135H207N39O30S — CID 172641340

About 1-[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 172641340) has the molecular formula C135H207N39O30S and a molecular weight of 2888.45 g/mol. Its IUPAC name is 1-[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 172641340
• Molecular Formula: C135H207N39O30S
• Molecular Weight: 2888.45 g/mol
• Exact Mass: 2886.56
• IUPAC Name: 1-[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
• SMILES: [H]/N=C(\N)NCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CO)NC(=O)C(Cc1ccc(O)cc1)NC(C)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCN/C(N)=N/[H])C(=O)NC(CCCN/C(N)=N/[H])C(=O)N1CCCC1C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)O)C(C)C)C(C)C)C(C)C
• InChI: InChI=1S/C135H207N39O30S/c1-75(2)109(126(197)152-72-106(179)155-88(32-14-18-53-136)113(184)157-89(33-15-19-54-137)114(185)158-91(36-22-57-147-133(140)141)115(186)163-96(38-24-59-149-135(144)145)130(201)173-61-26-40-104(173)125(196)171-111(77(5)6)127(198)162-90(34-16-20-55-138)119(190)169-110(76(3)4)128(199)167-101(66-81-44-48-85(178)49-45-81)131(202)174-62-27-41-105(174)132(203)204)170-124(195)103-39-25-60-172(103)129(200)95(35-17-21-56-139)156-107(180)71-151-112(183)99(67-82-69-150-87-31-13-12-30-86(82)87)165-116(187)92(37-23-58-148-134(142)143)159-121(192)98(64-79-28-10-9-11-29-79)164-122(193)100(68-83-70-146-74-153-83)166-117(188)93(50-51-108(181)182)160-118(189)94(52-63-205-8)161-123(194)102(73-175)168-120(191)97(154-78(7)176)65-80-42-46-84(177)47-43-80/h9-13,28-31,42-49,69-70,74-77,88-105,109-111,150,175,177-178H,14-27,32-41,50-68,71-73,136-139H2,1-8H3,(H,146,153)(H,151,183)(H,152,197)(H,154,176)(H,155,179)(H,156,180)(H,157,184)(H,158,185)(H,159,192)(H,160,189)(H,161,194)(H,162,198)(H,163,186)(H,164,193)(H,165,187)(H,166,188)(H,167,199)(H,168,191)(H,169,190)(H,170,195)(H,171,196)(H,181,182)(H,203,204)(H4,140,141,147)(H4,142,143,148)(H4,144,145,149)
• InChIKey: BYWRAGJHOIXMCU-UHFFFAOYSA-N
• XLogP: -6.26
• TPSA: 1112.47 Ų
• H-Bond Donors: 40
• H-Bond Acceptors: 37
• Rotatable Bonds: 91
• Heavy Atoms: 205
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2888.45
LogP ≤ 5	-6.26
H-Bond Donors ≤ 5	40
H-Bond Acceptors ≤ 10	37

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 1-[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid (CID 172641340) is 1-[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid is [H]/N=C(\N)NCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CO)NC(=O)C(Cc1ccc(O)cc1)NC(C)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCN/C(N)=N/[H])C(=O)NC(CCCN/C(N)=N/[H])C(=O)N1CCCC1C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)O)C(C)C)C(C)C)C(C)C.

What is the InChIKey of 1-[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is BYWRAGJHOIXMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C135H207N39O30S/c1-75(2)109(126(197)152-72-106(179)155-88(32-14-18-53-136)113(184)157-89(33-15-19-54-137)114(185)158-91(36-22-57-147-133(140)141)115(186)163-96(38-24-59-149-135(144)145)130(201)173-61-26-40-104(173)125(196)171-111(77(5)6)127(198)162-90(34-16-20-55-138)119(190)169-110(76(3)4)128(199)167-101(66-81-44-48-85(178)49-45-81)131(202)174-62-27-41-105(174)132(203)204)170-124(195)103-39-25-60-172(103)129(200)95(35-17-21-56-139)156-107(180)71-151-112(183)99(67-82-69-150-87-31-13-12-30-86(82)87)165-116(187)92(37-23-58-148-134(142)143)159-121(192)98(64-79-28-10-9-11-29-79)164-122(193)100(68-83-70-146-74-153-83)166-117(188)93(50-51-108(181)182)160-118(189)94(52-63-205-8)161-123(194)102(73-175)168-120(191)97(154-78(7)176)65-80-42-46-84(177)47-43-80/h9-13,28-31,42-49,69-70,74-77,88-105,109-111,150,175,177-178H,14-27,32-41,50-68,71-73,136-139H2,1-8H3,(H,146,153)(H,151,183)(H,152,197)(H,154,176)(H,155,179)(H,156,180)(H,157,184)(H,158,185)(H,159,192)(H,160,189)(H,161,194)(H,162,198)(H,163,186)(H,164,193)(H,165,187)(H,166,188)(H,167,199)(H,168,191)(H,169,190)(H,170,195)(H,171,196)(H,181,182)(H,203,204)(H4,140,141,147)(H4,142,143,148)(H4,144,145,149).

What are the key properties of 1-[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid?

1-[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 2888.45 g/mol, XLogP of -6.26, 91 rotatable bonds, 40 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 172641340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).