2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[5-[4-[2-[(2-acetamido-3-methylpentanoyl)amino]-6-aminohexanoyl]piperazin-1-yl]indol-1-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N-[1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-N-methylpentanediamide

C106H157N33O21 — CID 91086717

About 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[5-[4-[2-[(2-acetamido-3-methylpentanoyl)amino]-6-aminohexanoyl]piperazin-1-yl]indol-1-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N-[1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-N-methylpentanediamide

2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[5-[4-[2-[(2-acetamido-3-methylpentanoyl)amino]-6-aminohexanoyl]piperazin-1-yl]indol-1-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N-[1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-N-methylpentanediamide (PubChem CID 91086717) has the molecular formula C106H157N33O21 and a molecular weight of 2229.63 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[5-[4-[2-[(2-acetamido-3-methylpentanoyl)amino]-6-aminohexanoyl]piperazin-1-yl]indol-1-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N-[1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-N-methylpentanediamide.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[5-[4-[2-[(2-acetamido-3-methylpentanoyl)amino]-6-aminohexanoyl]piperazin-1-yl]indol-1-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N-[1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-N-methylpentanediamide
• PubChem CID: 91086717
• Molecular Formula: C106H157N33O21
• Molecular Weight: 2229.63 g/mol
• Exact Mass: 2228.22
• IUPAC Name: 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[5-[4-[2-[(2-acetamido-3-methylpentanoyl)amino]-6-aminohexanoyl]piperazin-1-yl]indol-1-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N-[1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-N-methylpentanediamide
• SMILES: [H]/N=C(\N)NCCCC(NC(=O)Cn1ccc2cc(N3CCN(C(=O)C(CCCCN)NC(=O)C(NC(C)=O)C(C)CC)CC3)ccc21)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)NC(C(=O)NC(CCCN/C(N)=N/[H])C(=O)NC(CCC(N)=O)C(=O)N(C)C(CCCN/C(N)=N/[H])C(=O)NC(Cc1ccc(O)cc1)C(N)=O)C(C)O)C(C)C
• InChI: InChI=1S/C106H157N33O21/c1-10-59(6)88(123-61(8)141)100(157)127-74(20-13-14-37-107)103(160)138-44-42-137(43-45-138)67-28-34-82-64(49-67)36-41-139(82)55-86(146)124-72(21-15-38-118-104(111)112)91(148)132-80(51-66-54-117-56-122-66)95(152)130-78(48-63-26-31-69(143)32-27-63)94(151)129-77(46-57(2)3)93(150)133-81(52-85(109)145)96(153)131-79(50-65-53-121-71-19-12-11-18-70(65)71)97(154)134-87(58(4)5)99(156)135-89(60(7)140)101(158)125-73(22-16-39-119-105(113)114)92(149)126-75(33-35-84(108)144)102(159)136(9)83(23-17-40-120-106(115)116)98(155)128-76(90(110)147)47-62-24-29-68(142)30-25-62/h11-12,18-19,24-32,34,36,41,49,53-54,56-60,72-81,83,87-89,121,140,142-143H,10,13-17,20-23,33,35,37-40,42-48,50-52,55,107H2,1-9H3,(H2,108,144)(H2,109,145)(H2,110,147)(H,117,122)(H,123,141)(H,124,146)(H,125,158)(H,126,149)(H,127,157)(H,128,155)(H,129,151)(H,130,152)(H,131,153)(H,132,148)(H,133,150)(H,134,154)(H,135,156)(H4,111,112,118)(H4,113,114,119)(H4,115,116,120)
• InChIKey: WCVFSGXRBYYOCG-UHFFFAOYSA-N
• XLogP: -4.30
• TPSA: 873.24 Ų
• H-Bond Donors: 31
• H-Bond Acceptors: 28
• Rotatable Bonds: 66
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2229.63
LogP ≤ 5	-4.30
H-Bond Donors ≤ 5	31
H-Bond Acceptors ≤ 10	28

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-[[2-[[2-[[2-[5-[4-[2-[(2-acetamido-3-methylpentanoyl)amino]-6-aminohexanoyl]piperazin-1-yl]indol-1-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N-[1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-N-methylpentanediamide?

The IUPAC name of 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[5-[4-[2-[(2-acetamido-3-methylpentanoyl)amino]-6-aminohexanoyl]piperazin-1-yl]indol-1-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N-[1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-N-methylpentanediamide (CID 91086717) is 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[5-[4-[2-[(2-acetamido-3-methylpentanoyl)amino]-6-aminohexanoyl]piperazin-1-yl]indol-1-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N-[1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-N-methylpentanediamide.

What is the SMILES notation for 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[5-[4-[2-[(2-acetamido-3-methylpentanoyl)amino]-6-aminohexanoyl]piperazin-1-yl]indol-1-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N-[1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-N-methylpentanediamide?

The canonical SMILES for 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[5-[4-[2-[(2-acetamido-3-methylpentanoyl)amino]-6-aminohexanoyl]piperazin-1-yl]indol-1-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N-[1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-N-methylpentanediamide is [H]/N=C(\N)NCCCC(NC(=O)Cn1ccc2cc(N3CCN(C(=O)C(CCCCN)NC(=O)C(NC(C)=O)C(C)CC)CC3)ccc21)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)NC(C(=O)NC(CCCN/C(N)=N/[H])C(=O)NC(CCC(N)=O)C(=O)N(C)C(CCCN/C(N)=N/[H])C(=O)NC(Cc1ccc(O)cc1)C(N)=O)C(C)O)C(C)C.

What is the InChIKey of 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[5-[4-[2-[(2-acetamido-3-methylpentanoyl)amino]-6-aminohexanoyl]piperazin-1-yl]indol-1-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N-[1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-N-methylpentanediamide?

The InChIKey is WCVFSGXRBYYOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H157N33O21/c1-10-59(6)88(123-61(8)141)100(157)127-74(20-13-14-37-107)103(160)138-44-42-137(43-45-138)67-28-34-82-64(49-67)36-41-139(82)55-86(146)124-72(21-15-38-118-104(111)112)91(148)132-80(51-66-54-117-56-122-66)95(152)130-78(48-63-26-31-69(143)32-27-63)94(151)129-77(46-57(2)3)93(150)133-81(52-85(109)145)96(153)131-79(50-65-53-121-71-19-12-11-18-70(65)71)97(154)134-87(58(4)5)99(156)135-89(60(7)140)101(158)125-73(22-16-39-119-105(113)114)92(149)126-75(33-35-84(108)144)102(159)136(9)83(23-17-40-120-106(115)116)98(155)128-76(90(110)147)47-62-24-29-68(142)30-25-62/h11-12,18-19,24-32,34,36,41,49,53-54,56-60,72-81,83,87-89,121,140,142-143H,10,13-17,20-23,33,35,37-40,42-48,50-52,55,107H2,1-9H3,(H2,108,144)(H2,109,145)(H2,110,147)(H,117,122)(H,123,141)(H,124,146)(H,125,158)(H,126,149)(H,127,157)(H,128,155)(H,129,151)(H,130,152)(H,131,153)(H,132,148)(H,133,150)(H,134,154)(H,135,156)(H4,111,112,118)(H4,113,114,119)(H4,115,116,120).

What are the key properties of 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[5-[4-[2-[(2-acetamido-3-methylpentanoyl)amino]-6-aminohexanoyl]piperazin-1-yl]indol-1-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N-[1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-N-methylpentanediamide?

2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[5-[4-[2-[(2-acetamido-3-methylpentanoyl)amino]-6-aminohexanoyl]piperazin-1-yl]indol-1-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N-[1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-N-methylpentanediamide has a molecular weight of 2229.63 g/mol, XLogP of -4.30, 66 rotatable bonds, 31 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[5-[4-[2-[(2-acetamido-3-methylpentanoyl)amino]-6-aminohexanoyl]piperazin-1-yl]indol-1-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N-[1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-N-methylpentanediamide is sourced from PubChem (CID 91086717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).