2-[2-[3-[2-[1-[6-[2-[5-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]hydrazinyl]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid

C59H73BN7O18S4+ — CID 174091338

IUPAC2-[2-[3-[2-[1-[6-[2-[5-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]hydrazinyl]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
SMILESC[C@@H](NC(=O)c1ccc(NNC(=O)CCCCC[N+]2=C(C=CC3=C(Oc4ccc(S(=O)(=O)O)cc4)C(=CC=C4N(CCCCS(=O)(=O)O)c5ccc(S(=O)(=O)O)cc5C4(C)C)CCC3)C(C)(C)c3cc(S(=O)(=O)O)ccc32)nc1)C(=O)N1CCC[C@H]1B(O)O
InChIInChI=1S/C59H72BN7O18S4/c1-38(57(70)67-33-12-15-52(67)60(71)72)62-56(69)41-19-30-53(61-37-41)63-64-54(68)16-7-6-8-31-65-48-26-24-44(88(79,80)81)35-46(48)58(2,3)50(65)28-17-39-13-11-14-40(55(39)85-42-20-22-43(23-21-42)87(76,77)78)18-29-51-59(4,5)47-36-45(89(82,83)84)25-27-49(47)66(51)32-9-10-34-86(73,74)75/h17-30,35-38,52,71-72H,6-16,31-34H2,1-5H3,(H6-,61,62,63,64,68,69,73,74,75,76,77,78,79,80,81,82,83,84)/p+1/t38-,52+/m1/s1
InChIKeyWEULWCVDIGOEBG-KNXVYBRESA-O
MW1307.34 g/mol
LogP6.37
Rot. Bonds25

About 2-[2-[3-[2-[1-[6-[2-[5-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]hydrazinyl]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid

2-[2-[3-[2-[1-[6-[2-[5-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]hydrazinyl]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid (PubChem CID 174091338) has the molecular formula C59H73BN7O18S4+ and a molecular weight of 1307.34 g/mol. Its IUPAC name is 2-[2-[3-[2-[1-[6-[2-[5-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]hydrazinyl]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid.

Molecular Properties

Compound Name2-[2-[3-[2-[1-[6-[2-[5-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]hydrazinyl]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
PubChem CID174091338
Molecular FormulaC59H73BN7O18S4+
Molecular Weight1307.34 g/mol
Exact Mass1306.40
IUPAC Name2-[2-[3-[2-[1-[6-[2-[5-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]hydrazinyl]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
SMILESC[C@@H](NC(=O)c1ccc(NNC(=O)CCCCC[N+]2=C(C=CC3=C(Oc4ccc(S(=O)(=O)O)cc4)C(=CC=C4N(CCCCS(=O)(=O)O)c5ccc(S(=O)(=O)O)cc5C4(C)C)CCC3)C(C)(C)c3cc(S(=O)(=O)O)ccc32)nc1)C(=O)N1CCC[C@H]1B(O)O
InChIInChI=1S/C59H72BN7O18S4/c1-38(57(70)67-33-12-15-52(67)60(71)72)62-56(69)41-19-30-53(61-37-41)63-64-54(68)16-7-6-8-31-65-48-26-24-44(88(79,80)81)35-46(48)58(2,3)50(65)28-17-39-13-11-14-40(55(39)85-42-20-22-43(23-21-42)87(76,77)78)18-29-51-59(4,5)47-36-45(89(82,83)84)25-27-49(47)66(51)32-9-10-34-86(73,74)75/h17-30,35-38,52,71-72H,6-16,31-34H2,1-5H3,(H6-,61,62,63,64,68,69,73,74,75,76,77,78,79,80,81,82,83,84)/p+1/t38-,52+/m1/s1
InChIKeyWEULWCVDIGOEBG-KNXVYBRESA-O
XLogP6.37
TPSA376.85 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds25
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001307.34
LogP ≤ 56.37
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[2-[3-[2-[1-[6-[2-[5-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]hydrazinyl]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid with MolForge

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Related Compounds

2-[4-[2-[[(2R)-1-[[4-[2-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]phenyl]hydrazinyl]-4-oxobutyl]amino]-6-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 174251612
(2E)-2-[(2E)-2-[3-[(E)-2-(1-hexyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
CID 129089471
IRDye 800 Maleimide
CID 172871688
2-[2-[3-[2-[3,3-dimethyl-1-(4-sulfobutyl)-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(6-oxoheptyl)indole-5-sulfonic acid
CID 76598216
(2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]hept-6-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
CID 170066983
4-[(2E)-2-[(2E)-2-[2-[4-(2-carboxyethyl)phenoxy]-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate
CID 162475745
(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
4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-methoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate
CID 140801679
2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
CID 102018304
(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
2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-[(3-hydroxy-3,3-diphosphonopropyl)amino]-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
CID 2723585
4-[6-[2-[3,3-dimethyl-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[2-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonic acid
CID 174243085

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-[1-[6-[2-[5-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]hydrazinyl]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid?
The IUPAC name of 2-[2-[3-[2-[1-[6-[2-[5-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]hydrazinyl]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid (CID 174091338) is 2-[2-[3-[2-[1-[6-[2-[5-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]hydrazinyl]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid.
What is the SMILES notation for 2-[2-[3-[2-[1-[6-[2-[5-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]hydrazinyl]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid?
The canonical SMILES for 2-[2-[3-[2-[1-[6-[2-[5-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]hydrazinyl]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid is C[C@@H](NC(=O)c1ccc(NNC(=O)CCCCC[N+]2=C(C=CC3=C(Oc4ccc(S(=O)(=O)O)cc4)C(=CC=C4N(CCCCS(=O)(=O)O)c5ccc(S(=O)(=O)O)cc5C4(C)C)CCC3)C(C)(C)c3cc(S(=O)(=O)O)ccc32)nc1)C(=O)N1CCC[C@H]1B(O)O.
What is the InChIKey of 2-[2-[3-[2-[1-[6-[2-[5-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]hydrazinyl]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid?
The InChIKey is WEULWCVDIGOEBG-KNXVYBRESA-O. The full InChI is InChI=1S/C59H72BN7O18S4/c1-38(57(70)67-33-12-15-52(67)60(71)72)62-56(69)41-19-30-53(61-37-41)63-64-54(68)16-7-6-8-31-65-48-26-24-44(88(79,80)81)35-46(48)58(2,3)50(65)28-17-39-13-11-14-40(55(39)85-42-20-22-43(23-21-42)87(76,77)78)18-29-51-59(4,5)47-36-45(89(82,83)84)25-27-49(47)66(51)32-9-10-34-86(73,74)75/h17-30,35-38,52,71-72H,6-16,31-34H2,1-5H3,(H6-,61,62,63,64,68,69,73,74,75,76,77,78,79,80,81,82,83,84)/p+1/t38-,52+/m1/s1.
What are the key properties of 2-[2-[3-[2-[1-[6-[2-[5-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]hydrazinyl]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid?
2-[2-[3-[2-[1-[6-[2-[5-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]hydrazinyl]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid has a molecular weight of 1307.34 g/mol, XLogP of 6.37, 25 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[2-[1-[6-[2-[5-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]hydrazinyl]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid is sourced from PubChem (CID 174091338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).