5-[3-[2-[3-[3-[3-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-2-carboxyethyl]-2-(3,5-dicarboxyphenyl)-1H-indol-7-yl]benzene-1,3-dicarboxylic acid

C125H100N8O48 — CID 166606438

IUPAC5-[3-[2-[3-[3-[3-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-2-carboxyethyl]-2-(3,5-dicarboxyphenyl)-1H-indol-7-yl]benzene-1,3-dicarboxylic acid
SMILESO=C(CCOCC(COCCC(=O)NC(Cc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)[nH]c2c(-c3cc(C(=O)O)cc(C(=O)O)c3)cccc12)C(=O)O)(COCCC(=O)NC(Cc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)[nH]c2c(-c3cc(C(=O)O)cc(C(=O)O)c3)cccc12)C(=O)O)COCCC(=O)NC(Cc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)[nH]c2c(-c3cc(C(=O)O)cc(C(=O)O)c3)cccc12)C(=O)O)NC(Cc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)[nH]c2c(-c3cc(C(=O)O)cc(C(=O)O)c3)cccc12)C(=O)O
InChIInChI=1S/C125H100N8O48/c134-93(126-89(121(170)171)45-85-81-9-1-5-77(53-21-61(105(138)139)37-62(22-53)106(140)141)101(81)130-97(85)57-29-69(113(154)155)41-70(30-57)114(156)157)13-17-178-49-125(50-179-18-14-94(135)127-90(122(172)173)46-86-82-10-2-6-78(54-23-63(107(142)143)38-64(24-54)108(144)145)102(82)131-98(86)58-31-71(115(158)159)42-72(32-58)116(160)161,51-180-19-15-95(136)128-91(123(174)175)47-87-83-11-3-7-79(55-25-65(109(146)147)39-66(26-55)110(148)149)103(83)132-99(87)59-33-73(117(162)163)43-74(34-59)118(164)165)52-181-20-16-96(137)129-92(124(176)177)48-88-84-12-4-8-80(56-27-67(111(150)151)40-68(28-56)112(152)153)104(84)133-100(88)60-35-75(119(166)167)44-76(36-60)120(168)169/h1-12,21-44,89-92,130-133H,13-20,45-52H2,(H,126,134)(H,127,135)(H,128,136)(H,129,137)(H,138,139)(H,140,141)(H,142,143)(H,144,145)(H,146,147)(H,148,149)(H,150,151)(H,152,153)(H,154,155)(H,156,157)(H,158,159)(H,160,161)(H,162,163)(H,164,165)(H,166,167)(H,168,169)(H,170,171)(H,172,173)(H,174,175)(H,176,177)
InChIKeyDSGKVUSUCPNRQW-UHFFFAOYSA-N
MW2482.18 g/mol
LogP13.28
Rot. Bonds60

About 5-[3-[2-[3-[3-[3-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-2-carboxyethyl]-2-(3,5-dicarboxyphenyl)-1H-indol-7-yl]benzene-1,3-dicarboxylic acid

5-[3-[2-[3-[3-[3-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-2-carboxyethyl]-2-(3,5-dicarboxyphenyl)-1H-indol-7-yl]benzene-1,3-dicarboxylic acid (PubChem CID 166606438) has the molecular formula C125H100N8O48 and a molecular weight of 2482.18 g/mol. Its IUPAC name is 5-[3-[2-[3-[3-[3-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-2-carboxyethyl]-2-(3,5-dicarboxyphenyl)-1H-indol-7-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[3-[2-[3-[3-[3-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-2-carboxyethyl]-2-(3,5-dicarboxyphenyl)-1H-indol-7-yl]benzene-1,3-dicarboxylic acid
PubChem CID166606438
Molecular FormulaC125H100N8O48
Molecular Weight2482.18 g/mol
Exact Mass2480.56
IUPAC Name5-[3-[2-[3-[3-[3-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-2-carboxyethyl]-2-(3,5-dicarboxyphenyl)-1H-indol-7-yl]benzene-1,3-dicarboxylic acid
SMILESO=C(CCOCC(COCCC(=O)NC(Cc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)[nH]c2c(-c3cc(C(=O)O)cc(C(=O)O)c3)cccc12)C(=O)O)(COCCC(=O)NC(Cc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)[nH]c2c(-c3cc(C(=O)O)cc(C(=O)O)c3)cccc12)C(=O)O)COCCC(=O)NC(Cc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)[nH]c2c(-c3cc(C(=O)O)cc(C(=O)O)c3)cccc12)C(=O)O)NC(Cc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)[nH]c2c(-c3cc(C(=O)O)cc(C(=O)O)c3)cccc12)C(=O)O
InChIInChI=1S/C125H100N8O48/c134-93(126-89(121(170)171)45-85-81-9-1-5-77(53-21-61(105(138)139)37-62(22-53)106(140)141)101(81)130-97(85)57-29-69(113(154)155)41-70(30-57)114(156)157)13-17-178-49-125(50-179-18-14-94(135)127-90(122(172)173)46-86-82-10-2-6-78(54-23-63(107(142)143)38-64(24-54)108(144)145)102(82)131-98(86)58-31-71(115(158)159)42-72(32-58)116(160)161,51-180-19-15-95(136)128-91(123(174)175)47-87-83-11-3-7-79(55-25-65(109(146)147)39-66(26-55)110(148)149)103(83)132-99(87)59-33-73(117(162)163)43-74(34-59)118(164)165)52-181-20-16-96(137)129-92(124(176)177)48-88-84-12-4-8-80(56-27-67(111(150)151)40-68(28-56)112(152)153)104(84)133-100(88)60-35-75(119(166)167)44-76(36-60)120(168)169/h1-12,21-44,89-92,130-133H,13-20,45-52H2,(H,126,134)(H,127,135)(H,128,136)(H,129,137)(H,138,139)(H,140,141)(H,142,143)(H,144,145)(H,146,147)(H,148,149)(H,150,151)(H,152,153)(H,154,155)(H,156,157)(H,158,159)(H,160,161)(H,162,163)(H,164,165)(H,166,167)(H,168,169)(H,170,171)(H,172,173)(H,174,175)(H,176,177)
InChIKeyDSGKVUSUCPNRQW-UHFFFAOYSA-N
XLogP13.28
TPSA962.48 Ų
H-Bond Donors28
H-Bond Acceptors28
Rotatable Bonds60
Heavy Atoms181
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002482.18
LogP ≤ 513.28
H-Bond Donors ≤ 528
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[3-[2-[3-[3-[3-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-2-carboxyethyl]-2-(3,5-dicarboxyphenyl)-1H-indol-7-yl]benzene-1,3-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-[3-[3-[3-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-2-carboxyethyl]-2-(3,5-dicarboxyphenyl)-1H-indol-7-yl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[3-[2-[3-[3-[3-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-2-carboxyethyl]-2-(3,5-dicarboxyphenyl)-1H-indol-7-yl]benzene-1,3-dicarboxylic acid (CID 166606438) is 5-[3-[2-[3-[3-[3-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-2-carboxyethyl]-2-(3,5-dicarboxyphenyl)-1H-indol-7-yl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[3-[2-[3-[3-[3-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-2-carboxyethyl]-2-(3,5-dicarboxyphenyl)-1H-indol-7-yl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[3-[2-[3-[3-[3-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-2-carboxyethyl]-2-(3,5-dicarboxyphenyl)-1H-indol-7-yl]benzene-1,3-dicarboxylic acid is O=C(CCOCC(COCCC(=O)NC(Cc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)[nH]c2c(-c3cc(C(=O)O)cc(C(=O)O)c3)cccc12)C(=O)O)(COCCC(=O)NC(Cc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)[nH]c2c(-c3cc(C(=O)O)cc(C(=O)O)c3)cccc12)C(=O)O)COCCC(=O)NC(Cc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)[nH]c2c(-c3cc(C(=O)O)cc(C(=O)O)c3)cccc12)C(=O)O)NC(Cc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)[nH]c2c(-c3cc(C(=O)O)cc(C(=O)O)c3)cccc12)C(=O)O.
What is the InChIKey of 5-[3-[2-[3-[3-[3-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-2-carboxyethyl]-2-(3,5-dicarboxyphenyl)-1H-indol-7-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is DSGKVUSUCPNRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C125H100N8O48/c134-93(126-89(121(170)171)45-85-81-9-1-5-77(53-21-61(105(138)139)37-62(22-53)106(140)141)101(81)130-97(85)57-29-69(113(154)155)41-70(30-57)114(156)157)13-17-178-49-125(50-179-18-14-94(135)127-90(122(172)173)46-86-82-10-2-6-78(54-23-63(107(142)143)38-64(24-54)108(144)145)102(82)131-98(86)58-31-71(115(158)159)42-72(32-58)116(160)161,51-180-19-15-95(136)128-91(123(174)175)47-87-83-11-3-7-79(55-25-65(109(146)147)39-66(26-55)110(148)149)103(83)132-99(87)59-33-73(117(162)163)43-74(34-59)118(164)165)52-181-20-16-96(137)129-92(124(176)177)48-88-84-12-4-8-80(56-27-67(111(150)151)40-68(28-56)112(152)153)104(84)133-100(88)60-35-75(119(166)167)44-76(36-60)120(168)169/h1-12,21-44,89-92,130-133H,13-20,45-52H2,(H,126,134)(H,127,135)(H,128,136)(H,129,137)(H,138,139)(H,140,141)(H,142,143)(H,144,145)(H,146,147)(H,148,149)(H,150,151)(H,152,153)(H,154,155)(H,156,157)(H,158,159)(H,160,161)(H,162,163)(H,164,165)(H,166,167)(H,168,169)(H,170,171)(H,172,173)(H,174,175)(H,176,177).
What are the key properties of 5-[3-[2-[3-[3-[3-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-2-carboxyethyl]-2-(3,5-dicarboxyphenyl)-1H-indol-7-yl]benzene-1,3-dicarboxylic acid?
5-[3-[2-[3-[3-[3-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-2-carboxyethyl]-2-(3,5-dicarboxyphenyl)-1H-indol-7-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 2482.18 g/mol, XLogP of 13.28, 60 rotatable bonds, 28 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-[3-[3-[3-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-2-carboxyethyl]-2-(3,5-dicarboxyphenyl)-1H-indol-7-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 166606438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).