(4R)-4-[[(1R)-5-[(4-bromophenyl)methyl-[4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]butanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;(4S)-4-[[(1S)-1-carboxy-5-[4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]butanoylamino]pentyl]carbamoylamino]-5-oxohexanoic acid

C123H153BrN10O34S6+2 — CID 158821769

IUPAC(4R)-4-[[(1R)-5-[(4-bromophenyl)methyl-[4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]butanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;(4S)-4-[[(1S)-1-carboxy-5-[4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]butanoylamino]pentyl]carbamoylamino]-5-oxohexanoic acid
SMILESCC(=O)[C@@H](CCC(=O)O)NC(=O)N[C@H](CCCCN(Cc1ccc(Br)cc1)C(=O)CCCC1(C)/C(=C\C=C2/CCCC(/C=C/C3=[N+](CCCS(=O)(=O)O)c4ccccc4C3(C)C)=C2Oc2ccc(S(=O)(=O)O)cc2)N(CCCS(=O)(=O)O)c2ccccc21)C(=O)O.CC(=O)[C@H](CCC(=O)O)NC(=O)N[C@@H](CCCCNC(=O)CCCC1(C)/C(=C\C=C2/CCCC(/C=C/C3=[N+](CCCS(=O)(=O)O)c4ccccc4C3(C)C)=C2Oc2ccc(S(=O)(=O)O)cc2)N(CCCS(=O)(=O)O)c2ccccc21)C(=O)O
InChIInChI=1S/C65H78BrN5O17S3.C58H73N5O17S3/c1-44(72)53(33-36-60(74)75)67-63(78)68-54(62(76)77)19-9-10-38-69(43-45-23-27-48(66)28-24-45)59(73)22-12-37-65(4)52-18-6-8-21-56(52)71(40-14-42-90(82,83)84)58(65)35-26-47-16-11-15-46(61(47)88-49-29-31-50(32-30-49)91(85,86)87)25-34-57-64(2,3)51-17-5-7-20-55(51)70(57)39-13-41-89(79,80)81;1-39(64)46(29-32-53(66)67)60-56(70)61-47(55(68)69)19-9-10-34-59-52(65)22-12-33-58(4)45-18-6-8-21-49(45)63(36-14-38-82(74,75)76)51(58)31-24-41-16-11-15-40(54(41)80-42-25-27-43(28-26-42)83(77,78)79)23-30-50-57(2,3)44-17-5-7-20-48(44)62(50)35-13-37-81(71,72)73/h5-8,17-18,20-21,23-32,34-35,53-54H,9-16,19,22,33,36-43H2,1-4H3,(H6-,67,68,74,75,76,77,78,79,80,81,82,83,84,85,86,87);5-8,17-18,20-21,23-28,30-31,46-47H,9-16,19,22,29,32-38H2,1-4H3,(H7-,59,60,61,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79)/p+2/t53-,54-,65?;46-,47-,58?/m10/s1
InChIKeyIVYQNWXECWVQTR-RGPAAADTSA-P
MW2587.92 g/mol
LogP17.79
Rot. Bonds62

About (4R)-4-[[(1R)-5-[(4-bromophenyl)methyl-[4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]butanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;(4S)-4-[[(1S)-1-carboxy-5-[4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]butanoylamino]pentyl]carbamoylamino]-5-oxohexanoic acid

(4R)-4-[[(1R)-5-[(4-bromophenyl)methyl-[4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]butanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;(4S)-4-[[(1S)-1-carboxy-5-[4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]butanoylamino]pentyl]carbamoylamino]-5-oxohexanoic acid (PubChem CID 158821769) has the molecular formula C123H153BrN10O34S6+2 and a molecular weight of 2587.92 g/mol. Its IUPAC name is (4R)-4-[[(1R)-5-[(4-bromophenyl)methyl-[4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]butanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;(4S)-4-[[(1S)-1-carboxy-5-[4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]butanoylamino]pentyl]carbamoylamino]-5-oxohexanoic acid.

Molecular Properties

Compound Name(4R)-4-[[(1R)-5-[(4-bromophenyl)methyl-[4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]butanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;(4S)-4-[[(1S)-1-carboxy-5-[4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]butanoylamino]pentyl]carbamoylamino]-5-oxohexanoic acid
PubChem CID158821769
Molecular FormulaC123H153BrN10O34S6+2
Molecular Weight2587.92 g/mol
Exact Mass2584.80
IUPAC Name(4R)-4-[[(1R)-5-[(4-bromophenyl)methyl-[4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]butanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;(4S)-4-[[(1S)-1-carboxy-5-[4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]butanoylamino]pentyl]carbamoylamino]-5-oxohexanoic acid
SMILESCC(=O)[C@@H](CCC(=O)O)NC(=O)N[C@H](CCCCN(Cc1ccc(Br)cc1)C(=O)CCCC1(C)/C(=C\C=C2/CCCC(/C=C/C3=[N+](CCCS(=O)(=O)O)c4ccccc4C3(C)C)=C2Oc2ccc(S(=O)(=O)O)cc2)N(CCCS(=O)(=O)O)c2ccccc21)C(=O)O.CC(=O)[C@H](CCC(=O)O)NC(=O)N[C@@H](CCCCNC(=O)CCCC1(C)/C(=C\C=C2/CCCC(/C=C/C3=[N+](CCCS(=O)(=O)O)c4ccccc4C3(C)C)=C2Oc2ccc(S(=O)(=O)O)cc2)N(CCCS(=O)(=O)O)c2ccccc21)C(=O)O
InChIInChI=1S/C65H78BrN5O17S3.C58H73N5O17S3/c1-44(72)53(33-36-60(74)75)67-63(78)68-54(62(76)77)19-9-10-38-69(43-45-23-27-48(66)28-24-45)59(73)22-12-37-65(4)52-18-6-8-21-56(52)71(40-14-42-90(82,83)84)58(65)35-26-47-16-11-15-46(61(47)88-49-29-31-50(32-30-49)91(85,86)87)25-34-57-64(2,3)51-17-5-7-20-55(51)70(57)39-13-41-89(79,80)81;1-39(64)46(29-32-53(66)67)60-56(70)61-47(55(68)69)19-9-10-34-59-52(65)22-12-33-58(4)45-18-6-8-21-49(45)63(36-14-38-82(74,75)76)51(58)31-24-41-16-11-15-40(54(41)80-42-25-27-43(28-26-42)83(77,78)79)23-30-50-57(2,3)44-17-5-7-20-48(44)62(50)35-13-37-81(71,72)73/h5-8,17-18,20-21,23-32,34-35,53-54H,9-16,19,22,33,36-43H2,1-4H3,(H6-,67,68,74,75,76,77,78,79,80,81,82,83,84,85,86,87);5-8,17-18,20-21,23-28,30-31,46-47H,9-16,19,22,29,32-38H2,1-4H3,(H7-,59,60,61,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79)/p+2/t53-,54-,65?;46-,47-,58?/m10/s1
InChIKeyIVYQNWXECWVQTR-RGPAAADTSA-P
XLogP17.79
TPSA672.19 Ų
H-Bond Donors15
H-Bond Acceptors26
Rotatable Bonds62
Heavy Atoms174
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002587.92
LogP ≤ 517.79
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (4R)-4-[[(1R)-5-[(4-bromophenyl)methyl-[4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]butanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;(4S)-4-[[(1S)-1-carboxy-5-[4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]butanoylamino]pentyl]carbamoylamino]-5-oxohexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(4R)-4-[[(1R)-5-[(4-bromophenyl)methyl-[4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]butanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid
CID 158821771
(2S)-2-[[(1S)-1-carboxy-5-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 71504856
(2S)-2-[[(1S)-1-carboxy-4-[2-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]ethylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 126664087
(2S)-2-[[(1S)-1-carboxy-5-[[2-[2-[2-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(4-sulfanylbutyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 131965883
disodium;4-[(6E)-6-[(2E)-2-[3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonate
CID 172639560
(2S)-2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-2-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfanyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 126664069
CID 58038780
CID 58038780
2-[[5-[3-[3-[[2-[[5-[3-[2-[2-[2-[6-[2-[(E)-2-[(3Z)-3-[(2Z)-2-(1-butyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-hydroxyphenyl]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 155642949
(2R,7S)-7-(3-carboxypropylcarbamoylamino)-2-[[4-[2-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]methyl]-4-oxooctanedioic acid
CID 158159072
(2S)-14-[[(4S,7R)-7-carboxy-1-(diaminomethylideneamino)-8-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-5-oxooctan-4-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid
CID 157197369
(2S)-10-[[(2S,5S)-5-[[(1S)-1-carboxy-2-[4-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]carbamoyl]-7-(ethylamino)-3,7-dioxo-1-phenylheptan-2-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,10-dioxodecanoic acid
CID 157438077
(4S)-8-[2-[3-[[(2S,5R)-5-carboxy-6-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-3-oxo-1-phenylhexan-2-yl]amino]-3-oxopropoxy]ethoxy]-4-(3-carboxypropylcarbamoylamino)-5-oxooctanoic acid
CID 158459085

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[(1R)-5-[(4-bromophenyl)methyl-[4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]butanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;(4S)-4-[[(1S)-1-carboxy-5-[4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]butanoylamino]pentyl]carbamoylamino]-5-oxohexanoic acid?
The IUPAC name of (4R)-4-[[(1R)-5-[(4-bromophenyl)methyl-[4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]butanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;(4S)-4-[[(1S)-1-carboxy-5-[4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]butanoylamino]pentyl]carbamoylamino]-5-oxohexanoic acid (CID 158821769) is (4R)-4-[[(1R)-5-[(4-bromophenyl)methyl-[4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]butanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;(4S)-4-[[(1S)-1-carboxy-5-[4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]butanoylamino]pentyl]carbamoylamino]-5-oxohexanoic acid.
What is the SMILES notation for (4R)-4-[[(1R)-5-[(4-bromophenyl)methyl-[4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]butanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;(4S)-4-[[(1S)-1-carboxy-5-[4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]butanoylamino]pentyl]carbamoylamino]-5-oxohexanoic acid?
The canonical SMILES for (4R)-4-[[(1R)-5-[(4-bromophenyl)methyl-[4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]butanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;(4S)-4-[[(1S)-1-carboxy-5-[4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]butanoylamino]pentyl]carbamoylamino]-5-oxohexanoic acid is CC(=O)[C@@H](CCC(=O)O)NC(=O)N[C@H](CCCCN(Cc1ccc(Br)cc1)C(=O)CCCC1(C)/C(=C\C=C2/CCCC(/C=C/C3=[N+](CCCS(=O)(=O)O)c4ccccc4C3(C)C)=C2Oc2ccc(S(=O)(=O)O)cc2)N(CCCS(=O)(=O)O)c2ccccc21)C(=O)O.CC(=O)[C@H](CCC(=O)O)NC(=O)N[C@@H](CCCCNC(=O)CCCC1(C)/C(=C\C=C2/CCCC(/C=C/C3=[N+](CCCS(=O)(=O)O)c4ccccc4C3(C)C)=C2Oc2ccc(S(=O)(=O)O)cc2)N(CCCS(=O)(=O)O)c2ccccc21)C(=O)O.
What is the InChIKey of (4R)-4-[[(1R)-5-[(4-bromophenyl)methyl-[4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]butanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;(4S)-4-[[(1S)-1-carboxy-5-[4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]butanoylamino]pentyl]carbamoylamino]-5-oxohexanoic acid?
The InChIKey is IVYQNWXECWVQTR-RGPAAADTSA-P. The full InChI is InChI=1S/C65H78BrN5O17S3.C58H73N5O17S3/c1-44(72)53(33-36-60(74)75)67-63(78)68-54(62(76)77)19-9-10-38-69(43-45-23-27-48(66)28-24-45)59(73)22-12-37-65(4)52-18-6-8-21-56(52)71(40-14-42-90(82,83)84)58(65)35-26-47-16-11-15-46(61(47)88-49-29-31-50(32-30-49)91(85,86)87)25-34-57-64(2,3)51-17-5-7-20-55(51)70(57)39-13-41-89(79,80)81;1-39(64)46(29-32-53(66)67)60-56(70)61-47(55(68)69)19-9-10-34-59-52(65)22-12-33-58(4)45-18-6-8-21-49(45)63(36-14-38-82(74,75)76)51(58)31-24-41-16-11-15-40(54(41)80-42-25-27-43(28-26-42)83(77,78)79)23-30-50-57(2,3)44-17-5-7-20-48(44)62(50)35-13-37-81(71,72)73/h5-8,17-18,20-21,23-32,34-35,53-54H,9-16,19,22,33,36-43H2,1-4H3,(H6-,67,68,74,75,76,77,78,79,80,81,82,83,84,85,86,87);5-8,17-18,20-21,23-28,30-31,46-47H,9-16,19,22,29,32-38H2,1-4H3,(H7-,59,60,61,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79)/p+2/t53-,54-,65?;46-,47-,58?/m10/s1.
What are the key properties of (4R)-4-[[(1R)-5-[(4-bromophenyl)methyl-[4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]butanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;(4S)-4-[[(1S)-1-carboxy-5-[4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]butanoylamino]pentyl]carbamoylamino]-5-oxohexanoic acid?
(4R)-4-[[(1R)-5-[(4-bromophenyl)methyl-[4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]butanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;(4S)-4-[[(1S)-1-carboxy-5-[4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]butanoylamino]pentyl]carbamoylamino]-5-oxohexanoic acid has a molecular weight of 2587.92 g/mol, XLogP of 17.79, 62 rotatable bonds, 15 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[(1R)-5-[(4-bromophenyl)methyl-[4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]butanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;(4S)-4-[[(1S)-1-carboxy-5-[4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]butanoylamino]pentyl]carbamoylamino]-5-oxohexanoic acid is sourced from PubChem (CID 158821769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).