2-[[2-[[1-[1-[2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[1-[1-[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoic acid

C110H176N40O27 — CID 172641558

About 2-[[2-[[1-[1-[2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[1-[1-[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoic acid

2-[[2-[[1-[1-[2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[1-[1-[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoic acid (PubChem CID 172641558) has the molecular formula C110H176N40O27 and a molecular weight of 2490.87 g/mol. Its IUPAC name is 2-[[2-[[1-[1-[2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[1-[1-[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[1-[1-[2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[1-[1-[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoic acid
• PubChem CID: 172641558
• Molecular Formula: C110H176N40O27
• Molecular Weight: 2490.87 g/mol
• Exact Mass: 2489.36
• IUPAC Name: 2-[[2-[[1-[1-[2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[1-[1-[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoic acid
• SMILES: [H]/N=C(\N)NCCCC(NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(N)C(C)O)C(=O)O
• InChI: InChI=1S/C110H176N40O27/c1-55(2)40-71(138-86(156)58(7)132-97(167)78(50-151)145-99(169)80-22-14-36-147(80)104(174)82-24-16-38-149(82)102(172)69(30-31-84(111)155)136-93(163)72(41-56(3)4)143-101(171)85(112)60(9)153)92(162)135-67(19-11-33-125-108(115)116)89(159)133-66(18-10-32-124-107(113)114)88(158)134-68(20-12-34-126-109(117)118)90(160)140-75(45-63-48-122-53-129-63)95(165)139-73(43-61-26-28-65(154)29-27-61)94(164)142-76(46-64-49-123-54-130-64)96(166)141-74(44-62-47-121-52-128-62)91(161)131-59(8)87(157)144-77(42-57(5)6)103(173)150-39-17-25-83(150)105(175)148-37-15-23-81(148)100(170)146-79(51-152)98(168)137-70(106(176)177)21-13-35-127-110(119)120/h26-29,47-49,52-60,66-83,85,151-154H,10-25,30-46,50-51,112H2,1-9H3,(H2,111,155)(H,121,128)(H,122,129)(H,123,130)(H,131,161)(H,132,167)(H,133,159)(H,134,158)(H,135,162)(H,136,163)(H,137,168)(H,138,156)(H,139,165)(H,140,160)(H,141,166)(H,142,164)(H,143,171)(H,144,157)(H,145,169)(H,146,170)(H,176,177)(H4,113,114,124)(H4,115,116,125)(H4,117,118,126)(H4,119,120,127)
• InChIKey: XYTKNIRPYFUTMF-UHFFFAOYSA-N
• XLogP: -11.17
• TPSA: 1067.81 Ų
• H-Bond Donors: 38
• H-Bond Acceptors: 34
• Rotatable Bonds: 73
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2490.87
LogP ≤ 5	-11.17
H-Bond Donors ≤ 5	38
H-Bond Acceptors ≤ 10	34

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-[[1-[1-[2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[1-[1-[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoic acid?

The IUPAC name of 2-[[2-[[1-[1-[2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[1-[1-[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoic acid (CID 172641558) is 2-[[2-[[1-[1-[2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[1-[1-[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoic acid.

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

The canonical SMILES for 2-[[2-[[1-[1-[2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[1-[1-[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoic acid is [H]/N=C(\N)NCCCC(NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(N)C(C)O)C(=O)O.

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

The InChIKey is XYTKNIRPYFUTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C110H176N40O27/c1-55(2)40-71(138-86(156)58(7)132-97(167)78(50-151)145-99(169)80-22-14-36-147(80)104(174)82-24-16-38-149(82)102(172)69(30-31-84(111)155)136-93(163)72(41-56(3)4)143-101(171)85(112)60(9)153)92(162)135-67(19-11-33-125-108(115)116)89(159)133-66(18-10-32-124-107(113)114)88(158)134-68(20-12-34-126-109(117)118)90(160)140-75(45-63-48-122-53-129-63)95(165)139-73(43-61-26-28-65(154)29-27-61)94(164)142-76(46-64-49-123-54-130-64)96(166)141-74(44-62-47-121-52-128-62)91(161)131-59(8)87(157)144-77(42-57(5)6)103(173)150-39-17-25-83(150)105(175)148-37-15-23-81(148)100(170)146-79(51-152)98(168)137-70(106(176)177)21-13-35-127-110(119)120/h26-29,47-49,52-60,66-83,85,151-154H,10-25,30-46,50-51,112H2,1-9H3,(H2,111,155)(H,121,128)(H,122,129)(H,123,130)(H,131,161)(H,132,167)(H,133,159)(H,134,158)(H,135,162)(H,136,163)(H,137,168)(H,138,156)(H,139,165)(H,140,160)(H,141,166)(H,142,164)(H,143,171)(H,144,157)(H,145,169)(H,146,170)(H,176,177)(H4,113,114,124)(H4,115,116,125)(H4,117,118,126)(H4,119,120,127).

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

2-[[2-[[1-[1-[2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[1-[1-[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoic acid has a molecular weight of 2490.87 g/mol, XLogP of -11.17, 73 rotatable bonds, 38 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[1-[1-[2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[1-[1-[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoic acid is sourced from PubChem (CID 172641558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).