tert-butyl (4S,7S)-4-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-8-methyl-7-[[(3S)-7-[6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxoheptan-3-yl]carbamoyl]-5-oxononanoate;2,2,2-trifluoroacetate

C60H83F3N6O13S — CID 157493230

IUPACtert-butyl (4S,7S)-4-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-8-methyl-7-[[(3S)-7-[6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxoheptan-3-yl]carbamoyl]-5-oxononanoate;2,2,2-trifluoroacetate
SMILESCC(C)[C@H](CC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@@H](N)CC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)CCCNC(=O)CCCCC[n+]1ccc(C=C2Sc3ccccc3N2C)c2ccccc21.O=C([O-])C(F)(F)F
InChIInChI=1S/C58H82N6O11S.C2HF3O2/c1-37(2)40(34-47(66)42(27-28-51(68)73-56(3,4)5)61-55(72)41(59)35-52(69)74-57(6,7)8)54(71)62-43(36-53(70)75-58(9,10)11)46(65)24-20-30-60-49(67)26-14-13-19-31-64-32-29-38(39-21-15-16-22-44(39)64)33-50-63(12)45-23-17-18-25-48(45)76-50;3-2(4,5)1(6)7/h15-18,21-23,25,29,32-33,37,40-43H,13-14,19-20,24,26-28,30-31,34-36,59H2,1-12H3,(H2-,60,61,62,67,71,72);(H,6,7)/t40-,41-,42-,43-;/m0./s1
InChIKeyIKXDUFHAVYUEPE-CSZGWANCSA-N
MW1185.41 g/mol
LogP7.11
Rot. Bonds27

About tert-butyl (4S,7S)-4-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-8-methyl-7-[[(3S)-7-[6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxoheptan-3-yl]carbamoyl]-5-oxononanoate;2,2,2-trifluoroacetate

tert-butyl (4S,7S)-4-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-8-methyl-7-[[(3S)-7-[6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxoheptan-3-yl]carbamoyl]-5-oxononanoate;2,2,2-trifluoroacetate (PubChem CID 157493230) has the molecular formula C60H83F3N6O13S and a molecular weight of 1185.41 g/mol. Its IUPAC name is tert-butyl (4S,7S)-4-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-8-methyl-7-[[(3S)-7-[6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxoheptan-3-yl]carbamoyl]-5-oxononanoate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Nametert-butyl (4S,7S)-4-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-8-methyl-7-[[(3S)-7-[6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxoheptan-3-yl]carbamoyl]-5-oxononanoate;2,2,2-trifluoroacetate
PubChem CID157493230
Molecular FormulaC60H83F3N6O13S
Molecular Weight1185.41 g/mol
Exact Mass1184.57
IUPAC Nametert-butyl (4S,7S)-4-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-8-methyl-7-[[(3S)-7-[6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxoheptan-3-yl]carbamoyl]-5-oxononanoate;2,2,2-trifluoroacetate
SMILESCC(C)[C@H](CC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@@H](N)CC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)CCCNC(=O)CCCCC[n+]1ccc(C=C2Sc3ccccc3N2C)c2ccccc21.O=C([O-])C(F)(F)F
InChIInChI=1S/C58H82N6O11S.C2HF3O2/c1-37(2)40(34-47(66)42(27-28-51(68)73-56(3,4)5)61-55(72)41(59)35-52(69)74-57(6,7)8)54(71)62-43(36-53(70)75-58(9,10)11)46(65)24-20-30-60-49(67)26-14-13-19-31-64-32-29-38(39-21-15-16-22-44(39)64)33-50-63(12)45-23-17-18-25-48(45)76-50;3-2(4,5)1(6)7/h15-18,21-23,25,29,32-33,37,40-43H,13-14,19-20,24,26-28,30-31,34-36,59H2,1-12H3,(H2-,60,61,62,67,71,72);(H,6,7)/t40-,41-,42-,43-;/m0./s1
InChIKeyIKXDUFHAVYUEPE-CSZGWANCSA-N
XLogP7.11
TPSA273.61 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds27
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001185.41
LogP ≤ 57.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tert-butyl (4S,7S)-4-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-8-methyl-7-[[(3S)-7-[6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxoheptan-3-yl]carbamoyl]-5-oxononanoate;2,2,2-trifluoroacetate with MolForge

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Related Compounds

tert-butyl N-[6-acetamido-1-[2-[6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoylamino]ethylamino]-1-oxohexan-2-yl]carbamate iodide
CID 158324669
(2S)-6-amino-2-[11-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]undecanoylamino]hexanoic acid
CID 101343305
11-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]undecanoic acid
CID 124635360
N-(6-aminohexyl)-2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]acetamide chloride
CID 155560771
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[4-[(Z)-(6-amino-3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 134530822
3-[dimethyl-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azaniumyl]propyl-dimethyl-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azanium
CID 6440332
N-[2-[2-[3-[3-[3-[3-[2-[4-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]propoxy]propoxy]propoxy]propoxy]ethoxy]ethyl]heptanamide;trimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium
CID 160931295
3-[dimethyl-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azaniumyl]propyl-dimethyl-[3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium
CID 91051744
(2,5-dioxopyrrolidin-1-yl) 5-[4-[(E,3Z)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]pentanoate
CID 53468574
tert-butyl 4-amino-5-[[1-[6-(dodecanoylamino)hexylamino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate
CID 166081975
2-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethanol tetrafluoroborate
CID 73012316
N-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propanamide
CID 46220810

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,7S)-4-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-8-methyl-7-[[(3S)-7-[6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxoheptan-3-yl]carbamoyl]-5-oxononanoate;2,2,2-trifluoroacetate?
The IUPAC name of tert-butyl (4S,7S)-4-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-8-methyl-7-[[(3S)-7-[6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxoheptan-3-yl]carbamoyl]-5-oxononanoate;2,2,2-trifluoroacetate (CID 157493230) is tert-butyl (4S,7S)-4-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-8-methyl-7-[[(3S)-7-[6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxoheptan-3-yl]carbamoyl]-5-oxononanoate;2,2,2-trifluoroacetate.
What is the SMILES notation for tert-butyl (4S,7S)-4-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-8-methyl-7-[[(3S)-7-[6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxoheptan-3-yl]carbamoyl]-5-oxononanoate;2,2,2-trifluoroacetate?
The canonical SMILES for tert-butyl (4S,7S)-4-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-8-methyl-7-[[(3S)-7-[6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxoheptan-3-yl]carbamoyl]-5-oxononanoate;2,2,2-trifluoroacetate is CC(C)[C@H](CC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@@H](N)CC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)CCCNC(=O)CCCCC[n+]1ccc(C=C2Sc3ccccc3N2C)c2ccccc21.O=C([O-])C(F)(F)F.
What is the InChIKey of tert-butyl (4S,7S)-4-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-8-methyl-7-[[(3S)-7-[6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxoheptan-3-yl]carbamoyl]-5-oxononanoate;2,2,2-trifluoroacetate?
The InChIKey is IKXDUFHAVYUEPE-CSZGWANCSA-N. The full InChI is InChI=1S/C58H82N6O11S.C2HF3O2/c1-37(2)40(34-47(66)42(27-28-51(68)73-56(3,4)5)61-55(72)41(59)35-52(69)74-57(6,7)8)54(71)62-43(36-53(70)75-58(9,10)11)46(65)24-20-30-60-49(67)26-14-13-19-31-64-32-29-38(39-21-15-16-22-44(39)64)33-50-63(12)45-23-17-18-25-48(45)76-50;3-2(4,5)1(6)7/h15-18,21-23,25,29,32-33,37,40-43H,13-14,19-20,24,26-28,30-31,34-36,59H2,1-12H3,(H2-,60,61,62,67,71,72);(H,6,7)/t40-,41-,42-,43-;/m0./s1.
What are the key properties of tert-butyl (4S,7S)-4-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-8-methyl-7-[[(3S)-7-[6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxoheptan-3-yl]carbamoyl]-5-oxononanoate;2,2,2-trifluoroacetate?
tert-butyl (4S,7S)-4-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-8-methyl-7-[[(3S)-7-[6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxoheptan-3-yl]carbamoyl]-5-oxononanoate;2,2,2-trifluoroacetate has a molecular weight of 1185.41 g/mol, XLogP of 7.11, 27 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,7S)-4-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-8-methyl-7-[[(3S)-7-[6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxoheptan-3-yl]carbamoyl]-5-oxononanoate;2,2,2-trifluoroacetate is sourced from PubChem (CID 157493230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).