2-[[5-amino-2-[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]butanedioic acid

Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C98H144N28O37 — CID 156963403

IUPAC2-[[5-amino-2-[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]butanedioic acid

SMILES[H]/N=C(\N)NCCCC(NC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)CNC(=O)C(CCC(N)=O)NC(=O)C(CO)NC(=O)C(N)Cc1cnc[nH]1)C(C)O)C(C)O)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(CC(=O)O)C(=O)O

InChIInChI=1S/C98H144N28O37/c1-45(2)30-60(85(150)117-65(36-75(140)141)89(154)123-69(42-129)93(158)112-57(15-11-29-106-98(103)104)82(147)109-46(3)79(144)110-59(25-27-72(102)136)84(149)120-66(97(162)163)37-76(142)143)114-86(151)61(32-50-16-20-53(133)21-17-50)115-83(148)56(14-9-10-28-99)111-92(157)68(41-128)122-87(152)62(33-51-18-22-54(134)23-19-51)116-88(153)64(35-74(138)139)118-94(159)70(43-130)124-96(161)78(48(5)132)126-90(155)63(31-49-12-7-6-8-13-49)119-95(160)77(47(4)131)125-73(137)39-107-81(146)58(24-26-71(101)135)113-91(156)67(40-127)121-80(145)55(100)34-52-38-105-44-108-52/h6-8,12-13,16-23,38,44-48,55-70,77-78,127-134H,9-11,14-15,24-37,39-43,99-100H2,1-5H3,(H2,101,135)(H2,102,136)(H,105,108)(H,107,146)(H,109,147)(H,110,144)(H,111,157)(H,112,158)(H,113,156)(H,114,151)(H,115,148)(H,116,153)(H,117,150)(H,118,159)(H,119,160)(H,120,149)(H,121,145)(H,122,152)(H,123,154)(H,124,161)(H,125,137)(H,126,155)(H,138,139)(H,140,141)(H,142,143)(H,162,163)(H4,103,104,106)

InChIKeySSBQIOONMDHENV-UHFFFAOYSA-N

MW2306.39 g/mol

LogP-15.51

Rot. Bonds75

About 2-[[5-amino-2-[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]butanedioic acid

2-[[5-amino-2-[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]butanedioic acid (PubChem CID 156963403) has the molecular formula C98H144N28O37 and a molecular weight of 2306.39 g/mol. Its IUPAC name is 2-[[5-amino-2-[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name	2-[[5-amino-2-[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]butanedioic acid
PubChem CID	156963403
Molecular Formula	C98H144N28O37
Molecular Weight	2306.39 g/mol
Exact Mass	2305.02
IUPAC Name	2-[[5-amino-2-[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]butanedioic acid
SMILES	[H]/N=C(\N)NCCCC(NC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)CNC(=O)C(CCC(N)=O)NC(=O)C(CO)NC(=O)C(N)Cc1cnc[nH]1)C(C)O)C(C)O)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(CC(=O)O)C(=O)O
InChI	InChI=1S/C98H144N28O37/c1-45(2)30-60(85(150)117-65(36-75(140)141)89(154)123-69(42-129)93(158)112-57(15-11-29-106-98(103)104)82(147)109-46(3)79(144)110-59(25-27-72(102)136)84(149)120-66(97(162)163)37-76(142)143)114-86(151)61(32-50-16-20-53(133)21-17-50)115-83(148)56(14-9-10-28-99)111-92(157)68(41-128)122-87(152)62(33-51-18-22-54(134)23-19-51)116-88(153)64(35-74(138)139)118-94(159)70(43-130)124-96(161)78(48(5)132)126-90(155)63(31-49-12-7-6-8-13-49)119-95(160)77(47(4)131)125-73(137)39-107-81(146)58(24-26-71(101)135)113-91(156)67(40-127)121-80(145)55(100)34-52-38-105-44-108-52/h6-8,12-13,16-23,38,44-48,55-70,77-78,127-134H,9-11,14-15,24-37,39-43,99-100H2,1-5H3,(H2,101,135)(H2,102,136)(H,105,108)(H,107,146)(H,109,147)(H,110,144)(H,111,157)(H,112,158)(H,113,156)(H,114,151)(H,115,148)(H,116,153)(H,117,150)(H,118,159)(H,119,160)(H,120,149)(H,121,145)(H,122,152)(H,123,154)(H,124,161)(H,125,137)(H,126,155)(H,138,139)(H,140,141)(H,142,143)(H,162,163)(H4,103,104,106)
InChIKey	SSBQIOONMDHENV-UHFFFAOYSA-N
XLogP	-15.51
TPSA	1092.74 Å²
H-Bond Donors	39
H-Bond Acceptors	37
Rotatable Bonds	75
Heavy Atoms	163
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2306.39
LogP ≤ 5	-15.51
H-Bond Donors ≤ 5	39
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'}

Analyze 2-[[5-amino-2-[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]butanedioic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[5-amino-2-[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]butanedioic acid (CID 156963403) is 2-[[5-amino-2-[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]butanedioic acid.

What is the SMILES notation for 2-[[5-amino-2-[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]butanedioic acid?

The canonical SMILES for 2-[[5-amino-2-[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]butanedioic acid is [H]/N=C(\N)NCCCC(NC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)CNC(=O)C(CCC(N)=O)NC(=O)C(CO)NC(=O)C(N)Cc1cnc[nH]1)C(C)O)C(C)O)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(CC(=O)O)C(=O)O.

What is the InChIKey of 2-[[5-amino-2-[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]butanedioic acid?

The InChIKey is SSBQIOONMDHENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H144N28O37/c1-45(2)30-60(85(150)117-65(36-75(140)141)89(154)123-69(42-129)93(158)112-57(15-11-29-106-98(103)104)82(147)109-46(3)79(144)110-59(25-27-72(102)136)84(149)120-66(97(162)163)37-76(142)143)114-86(151)61(32-50-16-20-53(133)21-17-50)115-83(148)56(14-9-10-28-99)111-92(157)68(41-128)122-87(152)62(33-51-18-22-54(134)23-19-51)116-88(153)64(35-74(138)139)118-94(159)70(43-130)124-96(161)78(48(5)132)126-90(155)63(31-49-12-7-6-8-13-49)119-95(160)77(47(4)131)125-73(137)39-107-81(146)58(24-26-71(101)135)113-91(156)67(40-127)121-80(145)55(100)34-52-38-105-44-108-52/h6-8,12-13,16-23,38,44-48,55-70,77-78,127-134H,9-11,14-15,24-37,39-43,99-100H2,1-5H3,(H2,101,135)(H2,102,136)(H,105,108)(H,107,146)(H,109,147)(H,110,144)(H,111,157)(H,112,158)(H,113,156)(H,114,151)(H,115,148)(H,116,153)(H,117,150)(H,118,159)(H,119,160)(H,120,149)(H,121,145)(H,122,152)(H,123,154)(H,124,161)(H,125,137)(H,126,155)(H,138,139)(H,140,141)(H,142,143)(H,162,163)(H4,103,104,106).

What are the key properties of 2-[[5-amino-2-[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]butanedioic acid?

Where does this data come from?

All data for 2-[[5-amino-2-[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]butanedioic acid is sourced from PubChem (CID 156963403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).