2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[1-[2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoic acid

C96H142N26O22 — CID 155885926

About 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[1-[2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoic acid

2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[1-[2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoic acid (PubChem CID 155885926) has the molecular formula C96H142N26O22 and a molecular weight of 2012.35 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[1-[2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[1-[2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoic acid
• PubChem CID: 155885926
• Molecular Formula: C96H142N26O22
• Molecular Weight: 2012.35 g/mol
• Exact Mass: 2011.08
• IUPAC Name: 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[1-[2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoic acid
• SMILES: [H]/N=C(\N)NCCCC(NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CO)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C1CCCN1C(=O)CNC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(N)Cc1ccc(O)cc1)C(C)CC)C(C)C)C(=O)O
• InChI: InChI=1S/C96H142N26O22/c1-10-53(8)79(90(139)107-46-76(127)118-78(52(6)7)91(140)117-71(49-124)86(135)113-67(41-56-43-104-62-22-13-11-20-59(56)62)81(130)106-45-75(126)110-66(38-50(2)3)84(133)112-65(94(143)144)25-16-34-103-96(100)101)119-89(138)72-26-17-35-120(72)77(128)47-108-82(131)70(48-123)116-85(134)68(42-57-44-105-63-23-14-12-21-60(57)63)114-83(132)64(24-15-33-102-95(98)99)111-87(136)74-28-19-37-122(74)93(142)69(39-51(4)5)115-88(137)73-27-18-36-121(73)92(141)54(9)109-80(129)61(97)40-55-29-31-58(125)32-30-55/h11-14,20-23,29-32,43-44,50-54,61,64-74,78-79,104-105,123-125H,10,15-19,24-28,33-42,45-49,97H2,1-9H3,(H,106,130)(H,107,139)(H,108,131)(H,109,129)(H,110,126)(H,111,136)(H,112,133)(H,113,135)(H,114,132)(H,115,137)(H,116,134)(H,117,140)(H,118,127)(H,119,138)(H,143,144)(H4,98,99,102)(H4,100,101,103)
• InChIKey: WMSPWLIEKXALQP-UHFFFAOYSA-N
• XLogP: -4.23
• TPSA: 747.72 Ų
• H-Bond Donors: 27
• H-Bond Acceptors: 24
• Rotatable Bonds: 55
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2012.35
LogP ≤ 5	-4.23
H-Bond Donors ≤ 5	27
H-Bond Acceptors ≤ 10	24

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 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[1-[2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[1-[2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoic acid (CID 155885926) is 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[1-[2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[1-[2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoic acid?

The canonical SMILES for 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[1-[2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoic acid is [H]/N=C(\N)NCCCC(NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CO)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C1CCCN1C(=O)CNC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(N)Cc1ccc(O)cc1)C(C)CC)C(C)C)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[1-[2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoic acid?

The InChIKey is WMSPWLIEKXALQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H142N26O22/c1-10-53(8)79(90(139)107-46-76(127)118-78(52(6)7)91(140)117-71(49-124)86(135)113-67(41-56-43-104-62-22-13-11-20-59(56)62)81(130)106-45-75(126)110-66(38-50(2)3)84(133)112-65(94(143)144)25-16-34-103-96(100)101)119-89(138)72-26-17-35-120(72)77(128)47-108-82(131)70(48-123)116-85(134)68(42-57-44-105-63-23-14-12-21-60(57)63)114-83(132)64(24-15-33-102-95(98)99)111-87(136)74-28-19-37-122(74)93(142)69(39-51(4)5)115-88(137)73-27-18-36-121(73)92(141)54(9)109-80(129)61(97)40-55-29-31-58(125)32-30-55/h11-14,20-23,29-32,43-44,50-54,61,64-74,78-79,104-105,123-125H,10,15-19,24-28,33-42,45-49,97H2,1-9H3,(H,106,130)(H,107,139)(H,108,131)(H,109,129)(H,110,126)(H,111,136)(H,112,133)(H,113,135)(H,114,132)(H,115,137)(H,116,134)(H,117,140)(H,118,127)(H,119,138)(H,143,144)(H4,98,99,102)(H4,100,101,103).

What are the key properties of 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[1-[2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoic acid?

2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[1-[2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoic acid has a molecular weight of 2012.35 g/mol, XLogP of -4.23, 55 rotatable bonds, 27 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[1-[2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoic acid is sourced from PubChem (CID 155885926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).