(4R,7S)-7-acetyl-4-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[(2S)-2-(2-carboxyethyl)-9-[2-[7-(1-ethyl-3,3,5-trimethylindol-2-ylidene)hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]-4-oxononanoyl]amino]-4-oxoheptanoyl]amino]-5-oxodecanedioic acid

C65H85N4O19S+ — CID 157393084

IUPAC(4R,7S)-7-acetyl-4-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[(2S)-2-(2-carboxyethyl)-9-[2-[7-(1-ethyl-3,3,5-trimethylindol-2-ylidene)hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]-4-oxononanoyl]amino]-4-oxoheptanoyl]amino]-5-oxodecanedioic acid
SMILESCCN1C(=CC=CC=CC=CC2=[N+](CCCCCC(=O)C[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)CC(CCC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)C[C@H](CCC(=O)O)C(C)=O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(C)ccc21
InChIInChI=1S/C65H84N4O19S/c1-8-68-51-27-20-40(2)35-47(51)64(4,5)55(68)18-14-10-9-11-15-19-56-65(6,7)48-39-46(89(86,87)88)24-28-52(48)69(56)34-16-12-13-17-45(71)36-43(22-30-58(76)77)62(84)66-50(26-33-61(82)83)54(73)38-44(23-31-59(78)79)63(85)67-49(25-32-60(80)81)53(72)37-42(41(3)70)21-29-57(74)75/h9-11,14-15,18-20,24,27-28,35,39,42-44,49-50H,8,12-13,16-17,21-23,25-26,29-34,36-38H2,1-7H3,(H7-,66,67,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88)/p+1/t42-,43-,44?,49+,50+/m0/s1
InChIKeyDKFKYWUVCZZAJH-PSLJMOITSA-O
MW1258.47 g/mol
LogP8.16
Rot. Bonds40

About (4R,7S)-7-acetyl-4-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[(2S)-2-(2-carboxyethyl)-9-[2-[7-(1-ethyl-3,3,5-trimethylindol-2-ylidene)hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]-4-oxononanoyl]amino]-4-oxoheptanoyl]amino]-5-oxodecanedioic acid

(4R,7S)-7-acetyl-4-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[(2S)-2-(2-carboxyethyl)-9-[2-[7-(1-ethyl-3,3,5-trimethylindol-2-ylidene)hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]-4-oxononanoyl]amino]-4-oxoheptanoyl]amino]-5-oxodecanedioic acid (PubChem CID 157393084) has the molecular formula C65H85N4O19S+ and a molecular weight of 1258.47 g/mol. Its IUPAC name is (4R,7S)-7-acetyl-4-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[(2S)-2-(2-carboxyethyl)-9-[2-[7-(1-ethyl-3,3,5-trimethylindol-2-ylidene)hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]-4-oxononanoyl]amino]-4-oxoheptanoyl]amino]-5-oxodecanedioic acid.

Molecular Properties

Compound Name(4R,7S)-7-acetyl-4-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[(2S)-2-(2-carboxyethyl)-9-[2-[7-(1-ethyl-3,3,5-trimethylindol-2-ylidene)hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]-4-oxononanoyl]amino]-4-oxoheptanoyl]amino]-5-oxodecanedioic acid
PubChem CID157393084
Molecular FormulaC65H85N4O19S+
Molecular Weight1258.47 g/mol
Exact Mass1257.55
IUPAC Name(4R,7S)-7-acetyl-4-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[(2S)-2-(2-carboxyethyl)-9-[2-[7-(1-ethyl-3,3,5-trimethylindol-2-ylidene)hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]-4-oxononanoyl]amino]-4-oxoheptanoyl]amino]-5-oxodecanedioic acid
SMILESCCN1C(=CC=CC=CC=CC2=[N+](CCCCCC(=O)C[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)CC(CCC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)C[C@H](CCC(=O)O)C(C)=O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(C)ccc21
InChIInChI=1S/C65H84N4O19S/c1-8-68-51-27-20-40(2)35-47(51)64(4,5)55(68)18-14-10-9-11-15-19-56-65(6,7)48-39-46(89(86,87)88)24-28-52(48)69(56)34-16-12-13-17-45(71)36-43(22-30-58(76)77)62(84)66-50(26-33-61(82)83)54(73)38-44(23-31-59(78)79)63(85)67-49(25-32-60(80)81)53(72)37-42(41(3)70)21-29-57(74)75/h9-11,14-15,18-20,24,27-28,35,39,42-44,49-50H,8,12-13,16-17,21-23,25-26,29-34,36-38H2,1-7H3,(H7-,66,67,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88)/p+1/t42-,43-,44?,49+,50+/m0/s1
InChIKeyDKFKYWUVCZZAJH-PSLJMOITSA-O
XLogP8.16
TPSA373.60 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds40
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001258.47
LogP ≤ 58.16
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (4R,7S)-7-acetyl-4-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[(2S)-2-(2-carboxyethyl)-9-[2-[7-(1-ethyl-3,3,5-trimethylindol-2-ylidene)hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]-4-oxononanoyl]amino]-4-oxoheptanoyl]amino]-5-oxodecanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

(4R,7S)-7-acetyl-4-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[(2S)-2-(2-carboxyethyl)-9-[2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]-4-oxononanoyl]amino]-4-oxoheptanoyl]amino]-5-oxodecanedioic acid
CID 159589800
(2Z)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 91811031
1-(6,13-dioxopentadecyl)-2-[(1E,3E,5Z)-5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 167670631
1-[9-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-8-oxononyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid
CID 160508843
6-[(2E)-3,3-dimethyl-5-sulfo-2-[(E)-3-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoic acid
CID 87413422
2-[3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-1-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxoheptyl]indol-1-ium-5-sulfonic acid
CID 147317846
6-[2-[7-[1-(5-carboxypentyl)-3,3,5-trimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]hexanoic acid
CID 175117514
2-[5-[3,3-dimethyl-1-(5-methylhexyl)-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 173381676
6-[2-[(1E,3E,5E,7Z)-7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 126455180
2-[5-[1-[8-[(2R)-2-bicyclo[2.2.1]hept-5-enyl]-6-oxooctyl]-3,3,5-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 157197572
6-[2-[7-[1-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]hexanoic acid
CID 159836485
(4R,7S)-4-[[(2S)-2-(2-carboxyethyl)-6-(2,5-dioxopyrrol-1-yl)-4-oxohexanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-6-ethoxy-1-[4-[(E)-N-[2-[6-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]ethoxy]-C-methylcarbonimidoyl]phenyl]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid
CID 172921299

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-7-acetyl-4-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[(2S)-2-(2-carboxyethyl)-9-[2-[7-(1-ethyl-3,3,5-trimethylindol-2-ylidene)hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]-4-oxononanoyl]amino]-4-oxoheptanoyl]amino]-5-oxodecanedioic acid?
The IUPAC name of (4R,7S)-7-acetyl-4-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[(2S)-2-(2-carboxyethyl)-9-[2-[7-(1-ethyl-3,3,5-trimethylindol-2-ylidene)hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]-4-oxononanoyl]amino]-4-oxoheptanoyl]amino]-5-oxodecanedioic acid (CID 157393084) is (4R,7S)-7-acetyl-4-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[(2S)-2-(2-carboxyethyl)-9-[2-[7-(1-ethyl-3,3,5-trimethylindol-2-ylidene)hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]-4-oxononanoyl]amino]-4-oxoheptanoyl]amino]-5-oxodecanedioic acid.
What is the SMILES notation for (4R,7S)-7-acetyl-4-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[(2S)-2-(2-carboxyethyl)-9-[2-[7-(1-ethyl-3,3,5-trimethylindol-2-ylidene)hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]-4-oxononanoyl]amino]-4-oxoheptanoyl]amino]-5-oxodecanedioic acid?
The canonical SMILES for (4R,7S)-7-acetyl-4-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[(2S)-2-(2-carboxyethyl)-9-[2-[7-(1-ethyl-3,3,5-trimethylindol-2-ylidene)hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]-4-oxononanoyl]amino]-4-oxoheptanoyl]amino]-5-oxodecanedioic acid is CCN1C(=CC=CC=CC=CC2=[N+](CCCCCC(=O)C[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)CC(CCC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)C[C@H](CCC(=O)O)C(C)=O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(C)ccc21.
What is the InChIKey of (4R,7S)-7-acetyl-4-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[(2S)-2-(2-carboxyethyl)-9-[2-[7-(1-ethyl-3,3,5-trimethylindol-2-ylidene)hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]-4-oxononanoyl]amino]-4-oxoheptanoyl]amino]-5-oxodecanedioic acid?
The InChIKey is DKFKYWUVCZZAJH-PSLJMOITSA-O. The full InChI is InChI=1S/C65H84N4O19S/c1-8-68-51-27-20-40(2)35-47(51)64(4,5)55(68)18-14-10-9-11-15-19-56-65(6,7)48-39-46(89(86,87)88)24-28-52(48)69(56)34-16-12-13-17-45(71)36-43(22-30-58(76)77)62(84)66-50(26-33-61(82)83)54(73)38-44(23-31-59(78)79)63(85)67-49(25-32-60(80)81)53(72)37-42(41(3)70)21-29-57(74)75/h9-11,14-15,18-20,24,27-28,35,39,42-44,49-50H,8,12-13,16-17,21-23,25-26,29-34,36-38H2,1-7H3,(H7-,66,67,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88)/p+1/t42-,43-,44?,49+,50+/m0/s1.
What are the key properties of (4R,7S)-7-acetyl-4-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[(2S)-2-(2-carboxyethyl)-9-[2-[7-(1-ethyl-3,3,5-trimethylindol-2-ylidene)hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]-4-oxononanoyl]amino]-4-oxoheptanoyl]amino]-5-oxodecanedioic acid?
(4R,7S)-7-acetyl-4-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[(2S)-2-(2-carboxyethyl)-9-[2-[7-(1-ethyl-3,3,5-trimethylindol-2-ylidene)hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]-4-oxononanoyl]amino]-4-oxoheptanoyl]amino]-5-oxodecanedioic acid has a molecular weight of 1258.47 g/mol, XLogP of 8.16, 40 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-7-acetyl-4-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[(2S)-2-(2-carboxyethyl)-9-[2-[7-(1-ethyl-3,3,5-trimethylindol-2-ylidene)hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]-4-oxononanoyl]amino]-4-oxoheptanoyl]amino]-5-oxodecanedioic acid is sourced from PubChem (CID 157393084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).