[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

C84H133N11O16S — CID 157168453

IUPAC[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
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)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](N)CO)C(C)C)cc1)C(C)C
InChIInChI=1S/C84H133N11O16S/c1-19-53(6)73(68(109-17)48-71(102)95-41-26-31-64(95)74(110-18)54(7)65(97)46-59(78-88-40-42-112-78)43-55-27-21-20-22-28-55)94(16)79(106)61(51(2)3)47-69(100)84(14,15)93-81(108)111-50-56-32-34-60(35-33-56)90-76(104)58(30-25-39-89-80(86)107)45-67(99)72(52(4)5)91-77(105)57(44-66(98)62(85)49-96)29-23-24-38-87-70(101)37-36-63(92-83(11,12)13)75(103)82(8,9)10/h20-22,27-28,32-35,40,42,51-54,57-59,61-64,68,72-74,92,96H,19,23-26,29-31,36-39,41,43-50,85H2,1-18H3,(H,87,101)(H,90,104)(H,91,105)(H,93,108)(H3,86,89,107)/t53-,54-,57+,58+,59+,61-,62-,63+,64-,68+,72-,73-,74+/m0/s1
InChIKeyANEOEMXGIAIUGE-YXOUHMDDSA-N
MW1585.12 g/mol
LogP9.72
Rot. Bonds50

About [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

[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 (PubChem CID 157168453) has the molecular formula C84H133N11O16S and a molecular weight of 1585.12 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID157168453
Molecular FormulaC84H133N11O16S
Molecular Weight1585.12 g/mol
Exact Mass1583.97
IUPAC Name[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
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)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](N)CO)C(C)C)cc1)C(C)C
InChIInChI=1S/C84H133N11O16S/c1-19-53(6)73(68(109-17)48-71(102)95-41-26-31-64(95)74(110-18)54(7)65(97)46-59(78-88-40-42-112-78)43-55-27-21-20-22-28-55)94(16)79(106)61(51(2)3)47-69(100)84(14,15)93-81(108)111-50-56-32-34-60(35-33-56)90-76(104)58(30-25-39-89-80(86)107)45-67(99)72(52(4)5)91-77(105)57(44-66(98)62(85)49-96)29-23-24-38-87-70(101)37-36-63(92-83(11,12)13)75(103)82(8,9)10/h20-22,27-28,32-35,40,42,51-54,57-59,61-64,68,72-74,92,96H,19,23-26,29-31,36-39,41,43-50,85H2,1-18H3,(H,87,101)(H,90,104)(H,91,105)(H,93,108)(H3,86,89,107)/t53-,54-,57+,58+,59+,61-,62-,63+,64-,68+,72-,73-,74+/m0/s1
InChIKeyANEOEMXGIAIUGE-YXOUHMDDSA-N
XLogP9.72
TPSA396.35 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds50
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001585.12
LogP ≤ 59.72
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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

Launch Full Analysis

Related Compounds

[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
[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
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
[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
(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
(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-5-methyl-5-[methyl-[3-[2-[3-oxo-4-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]butoxy]ethoxy]propanoyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-oxo-3-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]propoxy]acetyl]amino]heptanoyl]amino]phenyl]methyl N-(1-acetylcyclopentyl)carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-oxo-3-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]propoxy]acetyl]amino]heptanoyl]amino]phenyl]methyl N-(2-methyl-3-oxobutan-2-yl)carbamate;bis((2S)-2-ethyl-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,3-dimethylbutanamide);(2S)-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-5-[3-[2-[3-oxo-4-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]butoxy]ethoxy]propanoylamino]-2-propan-2-ylhexanamide
CID 158840559
(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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 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)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](N)CO)C(C)C)cc1)C(C)C.
What is the InChIKey of [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?
The InChIKey is ANEOEMXGIAIUGE-YXOUHMDDSA-N. The full InChI is InChI=1S/C84H133N11O16S/c1-19-53(6)73(68(109-17)48-71(102)95-41-26-31-64(95)74(110-18)54(7)65(97)46-59(78-88-40-42-112-78)43-55-27-21-20-22-28-55)94(16)79(106)61(51(2)3)47-69(100)84(14,15)93-81(108)111-50-56-32-34-60(35-33-56)90-76(104)58(30-25-39-89-80(86)107)45-67(99)72(52(4)5)91-77(105)57(44-66(98)62(85)49-96)29-23-24-38-87-70(101)37-36-63(92-83(11,12)13)75(103)82(8,9)10/h20-22,27-28,32-35,40,42,51-54,57-59,61-64,68,72-74,92,96H,19,23-26,29-31,36-39,41,43-50,85H2,1-18H3,(H,87,101)(H,90,104)(H,91,105)(H,93,108)(H3,86,89,107)/t53-,54-,57+,58+,59+,61-,62-,63+,64-,68+,72-,73-,74+/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 1585.12 g/mol, XLogP of 9.72, 50 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 157168453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).