2-tritylsulfanylethyl 2-[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5,6-dimethyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxylate

C65H85N3O8S2 — CID 158878863

IUPAC2-tritylsulfanylethyl 2-[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5,6-dimethyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxylate
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)c1nc(C(=O)OCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)cs1)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H](C)C(C)C)C(C)C
InChIInChI=1S/C65H85N3O8S2/c1-12-45(6)60(67(9)63(72)53(44(4)5)40-57(70)46(7)43(2)3)58(74-10)41-59(71)68-35-25-34-55(68)61(75-11)47(8)56(69)39-49(38-48-26-17-13-18-27-48)62-66-54(42-77-62)64(73)76-36-37-78-65(50-28-19-14-20-29-50,51-30-21-15-22-31-51)52-32-23-16-24-33-52/h13-24,26-33,42-47,49,53,55,58,60-61H,12,25,34-41H2,1-11H3/t45-,46-,47-,49+,53-,55-,58+,60-,61+/m0/s1
InChIKeyJCUALVXNQHNWKQ-UBZLRMDYSA-N
MW1100.54 g/mol
LogP12.75
Rot. Bonds30

About 2-tritylsulfanylethyl 2-[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5,6-dimethyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxylate

2-tritylsulfanylethyl 2-[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5,6-dimethyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxylate (PubChem CID 158878863) has the molecular formula C65H85N3O8S2 and a molecular weight of 1100.54 g/mol. Its IUPAC name is 2-tritylsulfanylethyl 2-[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5,6-dimethyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name2-tritylsulfanylethyl 2-[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5,6-dimethyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxylate
PubChem CID158878863
Molecular FormulaC65H85N3O8S2
Molecular Weight1100.54 g/mol
Exact Mass1099.58
IUPAC Name2-tritylsulfanylethyl 2-[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5,6-dimethyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxylate
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)c1nc(C(=O)OCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)cs1)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H](C)C(C)C)C(C)C
InChIInChI=1S/C65H85N3O8S2/c1-12-45(6)60(67(9)63(72)53(44(4)5)40-57(70)46(7)43(2)3)58(74-10)41-59(71)68-35-25-34-55(68)61(75-11)47(8)56(69)39-49(38-48-26-17-13-18-27-48)62-66-54(42-77-62)64(73)76-36-37-78-65(50-28-19-14-20-29-50,51-30-21-15-22-31-51)52-32-23-16-24-33-52/h13-24,26-33,42-47,49,53,55,58,60-61H,12,25,34-41H2,1-11H3/t45-,46-,47-,49+,53-,55-,58+,60-,61+/m0/s1
InChIKeyJCUALVXNQHNWKQ-UBZLRMDYSA-N
XLogP12.75
TPSA132.41 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds30
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001100.54
LogP ≤ 512.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 2-tritylsulfanylethyl 2-[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5,6-dimethyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[4-[2-[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5,6-dimethyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-1,3-thiazol-4-yl]-4-oxobutyl]carbamate
CID 159040634
(2S,5S)-5-[ethyl(methyl)amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
CID 161055428
2-aminoethyl 2-[(1S)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-1,3-thiazole-4-carboxylate
CID 131978926
(2S)-5-acetamido-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide
CID 157190103
(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5,6-trimethyl-4-oxo-2-propan-2-ylheptanamide
CID 158231580
(2S,5S)-5-[6-aminohexanoyl(methyl)amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
CID 148598224
(2R,5R)-2-benzyl-6-[(2S)-1-[(3R,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid
CID 159786884
methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S,6R)-5-(dimethylamino)-6-hydroxy-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoate
CID 158046475
benzyl (2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoate
CID 170255300
(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[ethoxycarbonyl(methyl)amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid
CID 58421809
(2S,5S)-5-(dimethylamino)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
CID 159366087
(2S,5S)-5-[2-[2-[2-[(1-hydroxy-3-oxo-1H-isoindol-2-yl)oxy]ethoxy]ethoxy]ethyl-methylamino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
CID 159610625

Frequently Asked Questions

What is the IUPAC name of 2-tritylsulfanylethyl 2-[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5,6-dimethyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of 2-tritylsulfanylethyl 2-[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5,6-dimethyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxylate (CID 158878863) is 2-tritylsulfanylethyl 2-[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5,6-dimethyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for 2-tritylsulfanylethyl 2-[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5,6-dimethyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for 2-tritylsulfanylethyl 2-[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5,6-dimethyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxylate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)c1nc(C(=O)OCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)cs1)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H](C)C(C)C)C(C)C.
What is the InChIKey of 2-tritylsulfanylethyl 2-[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5,6-dimethyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is JCUALVXNQHNWKQ-UBZLRMDYSA-N. The full InChI is InChI=1S/C65H85N3O8S2/c1-12-45(6)60(67(9)63(72)53(44(4)5)40-57(70)46(7)43(2)3)58(74-10)41-59(71)68-35-25-34-55(68)61(75-11)47(8)56(69)39-49(38-48-26-17-13-18-27-48)62-66-54(42-77-62)64(73)76-36-37-78-65(50-28-19-14-20-29-50,51-30-21-15-22-31-51)52-32-23-16-24-33-52/h13-24,26-33,42-47,49,53,55,58,60-61H,12,25,34-41H2,1-11H3/t45-,46-,47-,49+,53-,55-,58+,60-,61+/m0/s1.
What are the key properties of 2-tritylsulfanylethyl 2-[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5,6-dimethyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxylate?
2-tritylsulfanylethyl 2-[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5,6-dimethyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 1100.54 g/mol, XLogP of 12.75, 30 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tritylsulfanylethyl 2-[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5,6-dimethyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 158878863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).