(2S)-14-[[(2S,5R)-5-carboxy-6-[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]-3-oxo-1-phenylhexan-2-yl]amino]-5,14-dioxo-2-(propan-2-ylcarbamoylamino)tetradecanoic acid

C75H98N5O15S2+ — CID 162072556

IUPAC(2S)-14-[[(2S,5R)-5-carboxy-6-[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]-3-oxo-1-phenylhexan-2-yl]amino]-5,14-dioxo-2-(propan-2-ylcarbamoylamino)tetradecanoic acid
SMILESCC(C)NC(=O)N[C@@H](CCC(=O)CCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](Cc1ccc(OC2=C(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCCC2=CC=C2N(CCCCS(=O)(=O)O)c3ccccc3C2(C)C)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C75H97N5O15S2/c1-52(2)76-73(88)78-62(72(86)87)42-39-58(81)29-14-9-7-8-10-15-34-69(83)77-63(50-53-25-12-11-13-26-53)66(82)51-57(71(84)85)49-54-35-40-59(41-36-54)95-70-55(37-43-67-74(3,4)60-30-16-18-32-64(60)79(67)45-20-22-47-96(89,90)91)27-24-28-56(70)38-44-68-75(5,6)61-31-17-19-33-65(61)80(68)46-21-23-48-97(92,93)94/h11-13,16-19,25-26,30-33,35-38,40-41,43-44,52,57,62-63H,7-10,14-15,20-24,27-29,34,39,42,45-51H2,1-6H3,(H6-,76,77,78,83,84,85,86,87,88,89,90,91,92,93,94)/p+1/t57-,62+,63+/m1/s1
InChIKeyHTRHAHOJKIXKRD-WTUHSOLESA-O
MW1373.76 g/mol
LogP12.64
Rot. Bonds39

About (2S)-14-[[(2S,5R)-5-carboxy-6-[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]-3-oxo-1-phenylhexan-2-yl]amino]-5,14-dioxo-2-(propan-2-ylcarbamoylamino)tetradecanoic acid

(2S)-14-[[(2S,5R)-5-carboxy-6-[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]-3-oxo-1-phenylhexan-2-yl]amino]-5,14-dioxo-2-(propan-2-ylcarbamoylamino)tetradecanoic acid (PubChem CID 162072556) has the molecular formula C75H98N5O15S2+ and a molecular weight of 1373.76 g/mol. Its IUPAC name is (2S)-14-[[(2S,5R)-5-carboxy-6-[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]-3-oxo-1-phenylhexan-2-yl]amino]-5,14-dioxo-2-(propan-2-ylcarbamoylamino)tetradecanoic acid.

Molecular Properties

Compound Name(2S)-14-[[(2S,5R)-5-carboxy-6-[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]-3-oxo-1-phenylhexan-2-yl]amino]-5,14-dioxo-2-(propan-2-ylcarbamoylamino)tetradecanoic acid
PubChem CID162072556
Molecular FormulaC75H98N5O15S2+
Molecular Weight1373.76 g/mol
Exact Mass1372.65
IUPAC Name(2S)-14-[[(2S,5R)-5-carboxy-6-[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]-3-oxo-1-phenylhexan-2-yl]amino]-5,14-dioxo-2-(propan-2-ylcarbamoylamino)tetradecanoic acid
SMILESCC(C)NC(=O)N[C@@H](CCC(=O)CCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](Cc1ccc(OC2=C(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCCC2=CC=C2N(CCCCS(=O)(=O)O)c3ccccc3C2(C)C)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C75H97N5O15S2/c1-52(2)76-73(88)78-62(72(86)87)42-39-58(81)29-14-9-7-8-10-15-34-69(83)77-63(50-53-25-12-11-13-26-53)66(82)51-57(71(84)85)49-54-35-40-59(41-36-54)95-70-55(37-43-67-74(3,4)60-30-16-18-32-64(60)79(67)45-20-22-47-96(89,90)91)27-24-28-56(70)38-44-68-75(5,6)61-31-17-19-33-65(61)80(68)46-21-23-48-97(92,93)94/h11-13,16-19,25-26,30-33,35-38,40-41,43-44,52,57,62-63H,7-10,14-15,20-24,27-29,34,39,42,45-51H2,1-6H3,(H6-,76,77,78,83,84,85,86,87,88,89,90,91,92,93,94)/p+1/t57-,62+,63+/m1/s1
InChIKeyHTRHAHOJKIXKRD-WTUHSOLESA-O
XLogP12.64
TPSA303.19 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds39
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001373.76
LogP ≤ 512.64
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

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 (2S)-14-[[(2S,5R)-5-carboxy-6-[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]-3-oxo-1-phenylhexan-2-yl]amino]-5,14-dioxo-2-(propan-2-ylcarbamoylamino)tetradecanoic acid with MolForge

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Related Compounds

carbon dioxide;4-[2-[2-[2-[4-[(2R,5S)-2-carboxy-5-[[(11S)-11-carboxy-11-(ethylcarbamoylamino)-8-oxoundecanoyl]amino]-4-oxo-6-phenylhexyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;tris(sulfur trioxide)
CID 176546135
(2S)-14-[[(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-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-1-(1H-imidazol-5-yl)-3-oxohexan-2-yl]amino]-2-(ethylcarbamoylamino)-5,14-dioxotetradecanoic acid
CID 159263555
carbon dioxide;4-[2-[2-[2-[4-[(2R,5S)-2-carboxy-5-[[(13S)-13-carboxy-10-oxo-13-(propan-2-ylcarbamoylamino)tridecanoyl]amino]-6-(1H-imidazol-5-yl)-4-oxohexyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;tris(sulfur trioxide)
CID 176538048
(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
(2S)-8-[2-[3-[[(2S,5R)-5-carboxy-6-[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]-3-oxo-1-phenylhexan-2-yl]amino]-3-oxopropoxy]ethoxy]-2-(3-carboxypropylcarbamoylamino)-5-oxooctanoic acid
CID 158759032
(2S)-14-[[(4S,7R)-7-[[(4S,7R)-7-carboxy-1-(diaminomethylideneamino)-8-[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]-5-oxooctan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid
CID 161347854
(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
(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
(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
(2S)-8-[2-[3-[[(2S,5R)-5-carboxy-6-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-3-oxo-1-phenylhexan-2-yl]amino]-3-oxopropoxy]ethoxy]-2-[3-(3-carboxypropyl)-2-oxoimidazolidin-1-yl]-5-oxooctanoic acid
CID 157281167
(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-[[(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

Frequently Asked Questions

What is the IUPAC name of (2S)-14-[[(2S,5R)-5-carboxy-6-[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]-3-oxo-1-phenylhexan-2-yl]amino]-5,14-dioxo-2-(propan-2-ylcarbamoylamino)tetradecanoic acid?
The IUPAC name of (2S)-14-[[(2S,5R)-5-carboxy-6-[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]-3-oxo-1-phenylhexan-2-yl]amino]-5,14-dioxo-2-(propan-2-ylcarbamoylamino)tetradecanoic acid (CID 162072556) is (2S)-14-[[(2S,5R)-5-carboxy-6-[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]-3-oxo-1-phenylhexan-2-yl]amino]-5,14-dioxo-2-(propan-2-ylcarbamoylamino)tetradecanoic acid.
What is the SMILES notation for (2S)-14-[[(2S,5R)-5-carboxy-6-[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]-3-oxo-1-phenylhexan-2-yl]amino]-5,14-dioxo-2-(propan-2-ylcarbamoylamino)tetradecanoic acid?
The canonical SMILES for (2S)-14-[[(2S,5R)-5-carboxy-6-[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]-3-oxo-1-phenylhexan-2-yl]amino]-5,14-dioxo-2-(propan-2-ylcarbamoylamino)tetradecanoic acid is CC(C)NC(=O)N[C@@H](CCC(=O)CCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](Cc1ccc(OC2=C(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCCC2=CC=C2N(CCCCS(=O)(=O)O)c3ccccc3C2(C)C)cc1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-14-[[(2S,5R)-5-carboxy-6-[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]-3-oxo-1-phenylhexan-2-yl]amino]-5,14-dioxo-2-(propan-2-ylcarbamoylamino)tetradecanoic acid?
The InChIKey is HTRHAHOJKIXKRD-WTUHSOLESA-O. The full InChI is InChI=1S/C75H97N5O15S2/c1-52(2)76-73(88)78-62(72(86)87)42-39-58(81)29-14-9-7-8-10-15-34-69(83)77-63(50-53-25-12-11-13-26-53)66(82)51-57(71(84)85)49-54-35-40-59(41-36-54)95-70-55(37-43-67-74(3,4)60-30-16-18-32-64(60)79(67)45-20-22-47-96(89,90)91)27-24-28-56(70)38-44-68-75(5,6)61-31-17-19-33-65(61)80(68)46-21-23-48-97(92,93)94/h11-13,16-19,25-26,30-33,35-38,40-41,43-44,52,57,62-63H,7-10,14-15,20-24,27-29,34,39,42,45-51H2,1-6H3,(H6-,76,77,78,83,84,85,86,87,88,89,90,91,92,93,94)/p+1/t57-,62+,63+/m1/s1.
What are the key properties of (2S)-14-[[(2S,5R)-5-carboxy-6-[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]-3-oxo-1-phenylhexan-2-yl]amino]-5,14-dioxo-2-(propan-2-ylcarbamoylamino)tetradecanoic acid?
(2S)-14-[[(2S,5R)-5-carboxy-6-[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]-3-oxo-1-phenylhexan-2-yl]amino]-5,14-dioxo-2-(propan-2-ylcarbamoylamino)tetradecanoic acid has a molecular weight of 1373.76 g/mol, XLogP of 12.64, 39 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-14-[[(2S,5R)-5-carboxy-6-[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]-3-oxo-1-phenylhexan-2-yl]amino]-5,14-dioxo-2-(propan-2-ylcarbamoylamino)tetradecanoic acid is sourced from PubChem (CID 162072556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).