[4-[[(2R,5S)-5-[[(2R,5R)-2-[4-[[(4R)-4-(tert-butylamino)-6,6-dimethyl-5-oxoheptanoyl]amino]butyl]-5-hydroxy-4-oxohexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(5S)-5-[[(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]-methylcarbamoyl]-2,6-dimethyl-3-oxoheptan-2-yl]carbamate;methane

C85H136N10O16S — CID 159265985

IUPAC[4-[[(2R,5S)-5-[[(2R,5R)-2-[4-[[(4R)-4-(tert-butylamino)-6,6-dimethyl-5-oxoheptanoyl]amino]butyl]-5-hydroxy-4-oxohexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(5S)-5-[[(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]-methylcarbamoyl]-2,6-dimethyl-3-oxoheptan-2-yl]carbamate;methane
SMILESC.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)c1nccs1)OC)N(C)C(=O)[C@@H](CC(=O)C(C)(C)NC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)CC[C@@H](NC(C)(C)C)C(=O)C(C)(C)C)CC(=O)[C@@H](C)O)C(C)C)cc1)C(C)C
InChIInChI=1S/C84H132N10O16S.CH4/c1-20-53(6)73(68(108-18)49-71(101)94-42-27-32-64(94)74(109-19)54(7)65(96)47-60(78-87-41-43-111-78)44-56-28-22-21-23-29-56)93(17)79(105)62(51(2)3)48-69(99)84(15,16)92-81(107)110-50-57-33-35-61(36-34-57)89-76(103)59(31-26-40-88-80(85)106)46-67(98)72(52(4)5)90-77(104)58(45-66(97)55(8)95)30-24-25-39-86-70(100)38-37-63(91-83(12,13)14)75(102)82(9,10)11;/h21-23,28-29,33-36,41,43,51-55,58-60,62-64,68,72-74,91,95H,20,24-27,30-32,37-40,42,44-50H2,1-19H3,(H,86,100)(H,89,103)(H,90,104)(H,92,107)(H3,85,88,106);1H4/t53-,54-,55+,58+,59+,60+,62-,63+,64-,68+,72-,73-,74+;/m0./s1
InChIKeyKXCKRQHIHMGDJM-SCFJERELSA-N
MW1586.14 g/mol
LogP11.42
Rot. Bonds49

About [4-[[(2R,5S)-5-[[(2R,5R)-2-[4-[[(4R)-4-(tert-butylamino)-6,6-dimethyl-5-oxoheptanoyl]amino]butyl]-5-hydroxy-4-oxohexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(5S)-5-[[(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]-methylcarbamoyl]-2,6-dimethyl-3-oxoheptan-2-yl]carbamate;methane

[4-[[(2R,5S)-5-[[(2R,5R)-2-[4-[[(4R)-4-(tert-butylamino)-6,6-dimethyl-5-oxoheptanoyl]amino]butyl]-5-hydroxy-4-oxohexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(5S)-5-[[(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]-methylcarbamoyl]-2,6-dimethyl-3-oxoheptan-2-yl]carbamate;methane (PubChem CID 159265985) has the molecular formula C85H136N10O16S and a molecular weight of 1586.14 g/mol. Its IUPAC name is [4-[[(2R,5S)-5-[[(2R,5R)-2-[4-[[(4R)-4-(tert-butylamino)-6,6-dimethyl-5-oxoheptanoyl]amino]butyl]-5-hydroxy-4-oxohexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(5S)-5-[[(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]-methylcarbamoyl]-2,6-dimethyl-3-oxoheptan-2-yl]carbamate;methane.

Molecular Properties

Compound Name[4-[[(2R,5S)-5-[[(2R,5R)-2-[4-[[(4R)-4-(tert-butylamino)-6,6-dimethyl-5-oxoheptanoyl]amino]butyl]-5-hydroxy-4-oxohexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(5S)-5-[[(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]-methylcarbamoyl]-2,6-dimethyl-3-oxoheptan-2-yl]carbamate;methane
PubChem CID159265985
Molecular FormulaC85H136N10O16S
Molecular Weight1586.14 g/mol
Exact Mass1584.99
IUPAC Name[4-[[(2R,5S)-5-[[(2R,5R)-2-[4-[[(4R)-4-(tert-butylamino)-6,6-dimethyl-5-oxoheptanoyl]amino]butyl]-5-hydroxy-4-oxohexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(5S)-5-[[(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]-methylcarbamoyl]-2,6-dimethyl-3-oxoheptan-2-yl]carbamate;methane
SMILESC.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)c1nccs1)OC)N(C)C(=O)[C@@H](CC(=O)C(C)(C)NC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)CC[C@@H](NC(C)(C)C)C(=O)C(C)(C)C)CC(=O)[C@@H](C)O)C(C)C)cc1)C(C)C
InChIInChI=1S/C84H132N10O16S.CH4/c1-20-53(6)73(68(108-18)49-71(101)94-42-27-32-64(94)74(109-19)54(7)65(96)47-60(78-87-41-43-111-78)44-56-28-22-21-23-29-56)93(17)79(105)62(51(2)3)48-69(99)84(15,16)92-81(107)110-50-57-33-35-61(36-34-57)89-76(103)59(31-26-40-88-80(85)106)46-67(98)72(52(4)5)90-77(104)58(45-66(97)55(8)95)30-24-25-39-86-70(100)38-37-63(91-83(12,13)14)75(102)82(9,10)11;/h21-23,28-29,33-36,41,43,51-55,58-60,62-64,68,72-74,91,95H,20,24-27,30-32,37-40,42,44-50H2,1-19H3,(H,86,100)(H,89,103)(H,90,104)(H,92,107)(H3,85,88,106);1H4/t53-,54-,55+,58+,59+,60+,62-,63+,64-,68+,72-,73-,74+;/m0./s1
InChIKeyKXCKRQHIHMGDJM-SCFJERELSA-N
XLogP11.42
TPSA370.33 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds49
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001586.14
LogP ≤ 511.42
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [4-[[(2R,5S)-5-[[(2R,5R)-2-[4-[[(4R)-4-(tert-butylamino)-6,6-dimethyl-5-oxoheptanoyl]amino]butyl]-5-hydroxy-4-oxohexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(5S)-5-[[(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]-methylcarbamoyl]-2,6-dimethyl-3-oxoheptan-2-yl]carbamate;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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Related Compounds

[4-[[(2R,5S)-5-[[(2R,5S)-5-amino-2-[4-[[(4R)-4-(tert-butylamino)-6,6-dimethyl-5-oxoheptanoyl]amino]butyl]-6-hydroxy-4-oxohexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(5S)-5-[[(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]-methylcarbamoyl]-2,6-dimethyl-3-oxoheptan-2-yl]carbamate
CID 157168453
[4-[[(2R,5S)-5-[[(2R,5S)-5-amino-2-(4-aminobutyl)-4-oxohexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(5S)-5-[[(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]-methylcarbamoyl]-2,6-dimethyl-3-oxoheptan-2-yl]carbamate
CID 157226840
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[8-(5-methylsulfanylpyrazin-2-yl)-8-oxooctanoyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(5S)-5-[[(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]-methylcarbamoyl]-2,6-dimethyl-3-oxoheptan-2-yl]carbamate
CID 159231133
[4-[[(2R,5S)-5-[3-(2-aminooxyethoxy)propanoylamino]-2-[5-(carbamoylamino)pentyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
CID 159267338
[4-[[(2R,5S)-5-[3-[2-[[3-[[(5S)-6-[2-(2-aminooxyethoxy)ethylamino]-5-[3-[2-[[3-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-3-oxopropyl]-methylamino]ethyl-methylamino]propanoylamino]-6-oxohexyl]amino]-3-oxopropyl]-methylamino]ethyl-methylamino]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;methane;pentakis(2,2,2-trifluoroacetic acid)
CID 159778452
[4-[[(2R,5S)-5-[(2-aminooxyacetyl)amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-(1,3-dioxoisoindol-2-yl)oxyacetyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;2,2,2-trifluoroacetic acid
CID 158516570
[4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(2,2-dimethylpropanoylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 118910415
tert-butyl N-[(5S)-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(3-hydroxypropanoylamino)-6-oxohexyl]carbamate
CID 118910454
(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-sulfanylidenehexanoic acid;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(5S)-5-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-6-phenyl-3-sulfanylidene-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,6-dimethyl-3-oxoheptan-2-yl]carbamate;(2S)-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-3-hydroxy-1-phenylbut-3-en-2-yl]amino]-1-methoxy-2-methyl-3-sulfanylidenepropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide;(2S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-3-hydroxy-1-phenylbut-3-en-2-yl]amino]-1-methoxy-2-methyl-3-sulfanylidenepropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanethioyl]amino]-3-phenylpropanoate
CID 158613420
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2S)-2-[(2R,3R,6R)-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
CID 159642742
(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
[4-[[(2R,5S)-5-[(2-aminooxyacetyl)amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;(4S)-4-(4-aminooxybutanoylamino)-12-[[(3S,6S)-6-[[(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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]-5-oxododecanoic acid;(4S)-8-(2-aminooxyethoxy)-4-[7-[[(3S,6S)-6-[[(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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]heptanoylamino]-5-oxooctanoic acid;(4S)-8-(2-aminooxyethoxy)-4-[[7-[[(3S,6S)-6-[[(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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]-7-oxoheptanoyl]amino]-5-oxooctanoic acid;[4-[[(2R,5S)-5-[3-(2-aminooxyethoxy)propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;bis(2,2,2-trifluoroacetic acid)
CID 158449460

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,5S)-5-[[(2R,5R)-2-[4-[[(4R)-4-(tert-butylamino)-6,6-dimethyl-5-oxoheptanoyl]amino]butyl]-5-hydroxy-4-oxohexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(5S)-5-[[(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]-methylcarbamoyl]-2,6-dimethyl-3-oxoheptan-2-yl]carbamate;methane?
The IUPAC name of [4-[[(2R,5S)-5-[[(2R,5R)-2-[4-[[(4R)-4-(tert-butylamino)-6,6-dimethyl-5-oxoheptanoyl]amino]butyl]-5-hydroxy-4-oxohexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(5S)-5-[[(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]-methylcarbamoyl]-2,6-dimethyl-3-oxoheptan-2-yl]carbamate;methane (CID 159265985) is [4-[[(2R,5S)-5-[[(2R,5R)-2-[4-[[(4R)-4-(tert-butylamino)-6,6-dimethyl-5-oxoheptanoyl]amino]butyl]-5-hydroxy-4-oxohexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(5S)-5-[[(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]-methylcarbamoyl]-2,6-dimethyl-3-oxoheptan-2-yl]carbamate;methane.
What is the SMILES notation for [4-[[(2R,5S)-5-[[(2R,5R)-2-[4-[[(4R)-4-(tert-butylamino)-6,6-dimethyl-5-oxoheptanoyl]amino]butyl]-5-hydroxy-4-oxohexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(5S)-5-[[(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]-methylcarbamoyl]-2,6-dimethyl-3-oxoheptan-2-yl]carbamate;methane?
The canonical SMILES for [4-[[(2R,5S)-5-[[(2R,5R)-2-[4-[[(4R)-4-(tert-butylamino)-6,6-dimethyl-5-oxoheptanoyl]amino]butyl]-5-hydroxy-4-oxohexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(5S)-5-[[(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]-methylcarbamoyl]-2,6-dimethyl-3-oxoheptan-2-yl]carbamate;methane is C.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)c1nccs1)OC)N(C)C(=O)[C@@H](CC(=O)C(C)(C)NC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)CC[C@@H](NC(C)(C)C)C(=O)C(C)(C)C)CC(=O)[C@@H](C)O)C(C)C)cc1)C(C)C.
What is the InChIKey of [4-[[(2R,5S)-5-[[(2R,5R)-2-[4-[[(4R)-4-(tert-butylamino)-6,6-dimethyl-5-oxoheptanoyl]amino]butyl]-5-hydroxy-4-oxohexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(5S)-5-[[(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]-methylcarbamoyl]-2,6-dimethyl-3-oxoheptan-2-yl]carbamate;methane?
The InChIKey is KXCKRQHIHMGDJM-SCFJERELSA-N. The full InChI is InChI=1S/C84H132N10O16S.CH4/c1-20-53(6)73(68(108-18)49-71(101)94-42-27-32-64(94)74(109-19)54(7)65(96)47-60(78-87-41-43-111-78)44-56-28-22-21-23-29-56)93(17)79(105)62(51(2)3)48-69(99)84(15,16)92-81(107)110-50-57-33-35-61(36-34-57)89-76(103)59(31-26-40-88-80(85)106)46-67(98)72(52(4)5)90-77(104)58(45-66(97)55(8)95)30-24-25-39-86-70(100)38-37-63(91-83(12,13)14)75(102)82(9,10)11;/h21-23,28-29,33-36,41,43,51-55,58-60,62-64,68,72-74,91,95H,20,24-27,30-32,37-40,42,44-50H2,1-19H3,(H,86,100)(H,89,103)(H,90,104)(H,92,107)(H3,85,88,106);1H4/t53-,54-,55+,58+,59+,60+,62-,63+,64-,68+,72-,73-,74+;/m0./s1.
What are the key properties of [4-[[(2R,5S)-5-[[(2R,5R)-2-[4-[[(4R)-4-(tert-butylamino)-6,6-dimethyl-5-oxoheptanoyl]amino]butyl]-5-hydroxy-4-oxohexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(5S)-5-[[(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]-methylcarbamoyl]-2,6-dimethyl-3-oxoheptan-2-yl]carbamate;methane?
[4-[[(2R,5S)-5-[[(2R,5R)-2-[4-[[(4R)-4-(tert-butylamino)-6,6-dimethyl-5-oxoheptanoyl]amino]butyl]-5-hydroxy-4-oxohexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(5S)-5-[[(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]-methylcarbamoyl]-2,6-dimethyl-3-oxoheptan-2-yl]carbamate;methane has a molecular weight of 1586.14 g/mol, XLogP of 11.42, 49 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2R,5S)-5-[[(2R,5R)-2-[4-[[(4R)-4-(tert-butylamino)-6,6-dimethyl-5-oxoheptanoyl]amino]butyl]-5-hydroxy-4-oxohexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(5S)-5-[[(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]-methylcarbamoyl]-2,6-dimethyl-3-oxoheptan-2-yl]carbamate;methane is sourced from PubChem (CID 159265985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).