(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-[5-[3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]pentanoylamino]-2-[[4-[2-(trifluoromethyl)azirin-2-yl]benzoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoic acid

C63H84F3N8O8+ — CID 102400186

IUPAC(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-[5-[3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]pentanoylamino]-2-[[4-[2-(trifluoromethyl)azirin-2-yl]benzoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)CCCCN1C(=CC=CC2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21)NC(=O)c1ccc(C2(C(F)(F)F)C=N2)cc1)C(C)C)C(C)C)[C@H](O)CC(=O)O
InChIInChI=1S/C63H83F3N8O8/c1-38(2)35-46(49(75)36-53(77)78)70-58(81)54(39(3)4)72-59(82)55(40(5)6)71-57(80)45(69-56(79)41-29-31-42(32-30-41)62(37-68-62)63(64,65)66)23-16-18-33-67-52(76)28-17-19-34-74-48-25-15-13-22-44(48)61(9,10)51(74)27-20-26-50-60(7,8)43-21-12-14-24-47(43)73(50)11/h12-15,20-22,24-27,29-32,37-40,45-46,49,54-55,75H,16-19,23,28,33-36H2,1-11H3,(H5-,67,69,70,71,72,76,77,78,79,80,81,82)/p+1/t45-,46-,49+,54-,55-,62?/m0/s1
InChIKeyLNDNRCURCFTWQY-ZDEMUDLFSA-O
MW1138.41 g/mol
LogP8.68
Rot. Bonds28

About (3R,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-[5-[3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]pentanoylamino]-2-[[4-[2-(trifluoromethyl)azirin-2-yl]benzoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoic acid

(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-[5-[3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]pentanoylamino]-2-[[4-[2-(trifluoromethyl)azirin-2-yl]benzoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoic acid (PubChem CID 102400186) has the molecular formula C63H84F3N8O8+ and a molecular weight of 1138.41 g/mol. Its IUPAC name is (3R,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-[5-[3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]pentanoylamino]-2-[[4-[2-(trifluoromethyl)azirin-2-yl]benzoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoic acid.

Molecular Properties

Compound Name(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-[5-[3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]pentanoylamino]-2-[[4-[2-(trifluoromethyl)azirin-2-yl]benzoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoic acid
PubChem CID102400186
Molecular FormulaC63H84F3N8O8+
Molecular Weight1138.41 g/mol
Exact Mass1137.64
IUPAC Name(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-[5-[3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]pentanoylamino]-2-[[4-[2-(trifluoromethyl)azirin-2-yl]benzoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)CCCCN1C(=CC=CC2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21)NC(=O)c1ccc(C2(C(F)(F)F)C=N2)cc1)C(C)C)C(C)C)[C@H](O)CC(=O)O
InChIInChI=1S/C63H83F3N8O8/c1-38(2)35-46(49(75)36-53(77)78)70-58(81)54(39(3)4)72-59(82)55(40(5)6)71-57(80)45(69-56(79)41-29-31-42(32-30-41)62(37-68-62)63(64,65)66)23-16-18-33-67-52(76)28-17-19-34-74-48-25-15-13-22-44(48)61(9,10)51(74)27-20-26-50-60(7,8)43-21-12-14-24-47(43)73(50)11/h12-15,20-22,24-27,29-32,37-40,45-46,49,54-55,75H,16-19,23,28,33-36H2,1-11H3,(H5-,67,69,70,71,72,76,77,78,79,80,81,82)/p+1/t45-,46-,49+,54-,55-,62?/m0/s1
InChIKeyLNDNRCURCFTWQY-ZDEMUDLFSA-O
XLogP8.68
TPSA221.64 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds28
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001138.41
LogP ≤ 58.68
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (3R,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-[5-[3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]pentanoylamino]-2-[[4-[2-(trifluoromethyl)azirin-2-yl]benzoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoic acid with MolForge

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Related Compounds

N-[(2S)-6-[5-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]pentanoylamino]-1-[[2-[[2-[[(2S)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
CID 11170743
6-[3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-(4-oxohepta-5,6-dienyl)hexanamide
CID 176519688
6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-(3-hydroxypropyl)hexanamide
CID 174076524
6-[6-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]hexylazanium dichloride
CID 167994917
6-[(2Z)-3,3-dimethyl-2-[(2E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoic acid
CID 118395433
6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-[3-(nonylamino)propyl]hexanamide
CID 159889762
9-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-2-methylnonan-3-one
CID 166713038
N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-[(2E)-3,3-dimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indol-1-yl]hexanamide
CID 88529396
6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-[2-(2-methoxyethoxy)ethyl]hexanamide
CID 140897362
[acetyl(ethyl)amino] 3-[2-[6-[3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoylamino]ethoxy-di(propan-2-yl)silyl]oxy-3-methylbutanoate
CID 123834519
4-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-methylbutan-1-amine
CID 138706340
3-[2-[2-[2-[2-[2-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid chloride
CID 86276385

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-[5-[3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]pentanoylamino]-2-[[4-[2-(trifluoromethyl)azirin-2-yl]benzoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoic acid?
The IUPAC name of (3R,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-[5-[3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]pentanoylamino]-2-[[4-[2-(trifluoromethyl)azirin-2-yl]benzoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoic acid (CID 102400186) is (3R,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-[5-[3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]pentanoylamino]-2-[[4-[2-(trifluoromethyl)azirin-2-yl]benzoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoic acid.
What is the SMILES notation for (3R,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-[5-[3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]pentanoylamino]-2-[[4-[2-(trifluoromethyl)azirin-2-yl]benzoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoic acid?
The canonical SMILES for (3R,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-[5-[3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]pentanoylamino]-2-[[4-[2-(trifluoromethyl)azirin-2-yl]benzoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoic acid is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)CCCCN1C(=CC=CC2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21)NC(=O)c1ccc(C2(C(F)(F)F)C=N2)cc1)C(C)C)C(C)C)[C@H](O)CC(=O)O.
What is the InChIKey of (3R,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-[5-[3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]pentanoylamino]-2-[[4-[2-(trifluoromethyl)azirin-2-yl]benzoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoic acid?
The InChIKey is LNDNRCURCFTWQY-ZDEMUDLFSA-O. The full InChI is InChI=1S/C63H83F3N8O8/c1-38(2)35-46(49(75)36-53(77)78)70-58(81)54(39(3)4)72-59(82)55(40(5)6)71-57(80)45(69-56(79)41-29-31-42(32-30-41)62(37-68-62)63(64,65)66)23-16-18-33-67-52(76)28-17-19-34-74-48-25-15-13-22-44(48)61(9,10)51(74)27-20-26-50-60(7,8)43-21-12-14-24-47(43)73(50)11/h12-15,20-22,24-27,29-32,37-40,45-46,49,54-55,75H,16-19,23,28,33-36H2,1-11H3,(H5-,67,69,70,71,72,76,77,78,79,80,81,82)/p+1/t45-,46-,49+,54-,55-,62?/m0/s1.
What are the key properties of (3R,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-[5-[3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]pentanoylamino]-2-[[4-[2-(trifluoromethyl)azirin-2-yl]benzoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoic acid?
(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-[5-[3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]pentanoylamino]-2-[[4-[2-(trifluoromethyl)azirin-2-yl]benzoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoic acid has a molecular weight of 1138.41 g/mol, XLogP of 8.68, 28 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-[5-[3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]pentanoylamino]-2-[[4-[2-(trifluoromethyl)azirin-2-yl]benzoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoic acid is sourced from PubChem (CID 102400186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).