(2R)-5-[[(2R,5S)-2-[(2R)-butan-2-yl]-5-[[(2R,5S)-5-[[(2S,5S,6R)-5-[[(2R,5S,6R)-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-5-[[(5S)-5-(methylamino)-4-oxohexanoyl]amino]-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-6-hydroxy-4-oxohexanoyl]amino]-N,5-dimethyl-2-(2-methylpropyl)-4-oxohexanamide

C66H98FN11O17 — CID 165035940

IUPAC(2R)-5-[[(2R,5S)-2-[(2R)-butan-2-yl]-5-[[(2R,5S)-5-[[(2S,5S,6R)-5-[[(2R,5S,6R)-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-5-[[(5S)-5-(methylamino)-4-oxohexanoyl]amino]-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-6-hydroxy-4-oxohexanoyl]amino]-N,5-dimethyl-2-(2-methylpropyl)-4-oxohexanamide
SMILESCC[C@@H](C)[C@@H](CC(=O)[C@H](CO)NC(=O)[C@@H](CC(=O)[C@H](Cc1nn[nH]n1)NC(=O)[C@H](CO)CC(=O)[C@@H](NC(=O)[C@@](C)(CC(=O)[C@@H](NC(=O)CCC(=O)[C@H](C)NC)[C@@H](C)O)Cc1ccccc1F)[C@@H](C)O)Cc1ccc(O)cc1)C(=O)NC(C)(C)C(=O)C[C@@H](CC(C)C)C(=O)NC
InChIInChI=1S/C66H98FN11O17/c1-13-36(4)46(63(94)74-65(8,9)55(89)28-42(24-35(2)3)60(91)69-12)29-52(86)49(34-80)71-61(92)43(25-40-18-20-45(83)21-19-40)26-51(85)48(30-56-75-77-78-76-56)70-62(93)44(33-79)27-53(87)58(38(6)81)73-64(95)66(10,31-41-16-14-15-17-47(41)67)32-54(88)59(39(7)82)72-57(90)23-22-50(84)37(5)68-11/h14-21,35-39,42-44,46,48-49,58-59,68,79-83H,13,22-34H2,1-12H3,(H,69,91)(H,70,93)(H,71,92)(H,72,90)(H,73,95)(H,74,94)(H,75,76,77,78)/t36-,37+,38-,39-,42-,43-,44+,46-,48+,49+,58+,59+,66-/m1/s1
InChIKeyOOJWFMPZECNYRC-UQBJFMDZSA-N
MW1336.57 g/mol
LogP0.71
Rot. Bonds44

About (2R)-5-[[(2R,5S)-2-[(2R)-butan-2-yl]-5-[[(2R,5S)-5-[[(2S,5S,6R)-5-[[(2R,5S,6R)-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-5-[[(5S)-5-(methylamino)-4-oxohexanoyl]amino]-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-6-hydroxy-4-oxohexanoyl]amino]-N,5-dimethyl-2-(2-methylpropyl)-4-oxohexanamide

(2R)-5-[[(2R,5S)-2-[(2R)-butan-2-yl]-5-[[(2R,5S)-5-[[(2S,5S,6R)-5-[[(2R,5S,6R)-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-5-[[(5S)-5-(methylamino)-4-oxohexanoyl]amino]-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-6-hydroxy-4-oxohexanoyl]amino]-N,5-dimethyl-2-(2-methylpropyl)-4-oxohexanamide (PubChem CID 165035940) has the molecular formula C66H98FN11O17 and a molecular weight of 1336.57 g/mol. Its IUPAC name is (2R)-5-[[(2R,5S)-2-[(2R)-butan-2-yl]-5-[[(2R,5S)-5-[[(2S,5S,6R)-5-[[(2R,5S,6R)-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-5-[[(5S)-5-(methylamino)-4-oxohexanoyl]amino]-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-6-hydroxy-4-oxohexanoyl]amino]-N,5-dimethyl-2-(2-methylpropyl)-4-oxohexanamide.

Molecular Properties

Compound Name(2R)-5-[[(2R,5S)-2-[(2R)-butan-2-yl]-5-[[(2R,5S)-5-[[(2S,5S,6R)-5-[[(2R,5S,6R)-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-5-[[(5S)-5-(methylamino)-4-oxohexanoyl]amino]-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-6-hydroxy-4-oxohexanoyl]amino]-N,5-dimethyl-2-(2-methylpropyl)-4-oxohexanamide
PubChem CID165035940
Molecular FormulaC66H98FN11O17
Molecular Weight1336.57 g/mol
Exact Mass1335.71
IUPAC Name(2R)-5-[[(2R,5S)-2-[(2R)-butan-2-yl]-5-[[(2R,5S)-5-[[(2S,5S,6R)-5-[[(2R,5S,6R)-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-5-[[(5S)-5-(methylamino)-4-oxohexanoyl]amino]-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-6-hydroxy-4-oxohexanoyl]amino]-N,5-dimethyl-2-(2-methylpropyl)-4-oxohexanamide
SMILESCC[C@@H](C)[C@@H](CC(=O)[C@H](CO)NC(=O)[C@@H](CC(=O)[C@H](Cc1nn[nH]n1)NC(=O)[C@H](CO)CC(=O)[C@@H](NC(=O)[C@@](C)(CC(=O)[C@@H](NC(=O)CCC(=O)[C@H](C)NC)[C@@H](C)O)Cc1ccccc1F)[C@@H](C)O)Cc1ccc(O)cc1)C(=O)NC(C)(C)C(=O)C[C@@H](CC(C)C)C(=O)NC
InChIInChI=1S/C66H98FN11O17/c1-13-36(4)46(63(94)74-65(8,9)55(89)28-42(24-35(2)3)60(91)69-12)29-52(86)49(34-80)71-61(92)43(25-40-18-20-45(83)21-19-40)26-51(85)48(30-56-75-77-78-76-56)70-62(93)44(33-79)27-53(87)58(38(6)81)73-64(95)66(10,31-41-16-14-15-17-47(41)67)32-54(88)59(39(7)82)72-57(90)23-22-50(84)37(5)68-11/h14-21,35-39,42-44,46,48-49,58-59,68,79-83H,13,22-34H2,1-12H3,(H,69,91)(H,70,93)(H,71,92)(H,72,90)(H,73,95)(H,74,94)(H,75,76,77,78)/t36-,37+,38-,39-,42-,43-,44+,46-,48+,49+,58+,59+,66-/m1/s1
InChIKeyOOJWFMPZECNYRC-UQBJFMDZSA-N
XLogP0.71
TPSA444.66 Ų
H-Bond Donors13
H-Bond Acceptors21
Rotatable Bonds44
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001336.57
LogP ≤ 50.71
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1021

Analyze (2R)-5-[[(2R,5S)-2-[(2R)-butan-2-yl]-5-[[(2R,5S)-5-[[(2S,5S,6R)-5-[[(2R,5S,6R)-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-5-[[(5S)-5-(methylamino)-4-oxohexanoyl]amino]-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-6-hydroxy-4-oxohexanoyl]amino]-N,5-dimethyl-2-(2-methylpropyl)-4-oxohexanamide 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

(3S,6R)-6-[[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]methyl]-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[[(2S,5S,6R)-5-[[(2R,5S,6R)-5-[[(5S)-5-[(2-amino-2-methylpropanoyl)amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-4,7-dioxoheptanoic acid
CID 165001226
(2R,5S)-5-[[(2S)-2-[[(2S,3S)-2-[[(2R,5S)-2-(4-aminobutyl)-5-[[(2R)-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-N-[(2S,5R)-6-[[(2S)-1-[[(2S)-5-amino-1,5-dioxo-1-[[2-oxo-2-(2-oxopropylamino)ethyl]amino]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[(2-fluorophenyl)methyl]-5-methyl-3,6-dioxohexan-2-yl]-2-(4-azidobutyl)-4-oxooctanediamide;N-[(2S)-1-[[2-[[(2R,3S,6R)-7-[[(2R,3S,6S)-7-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R,3R)-1-(tert-butylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]amino]-2-hydroxy-6-(hydroxymethyl)-4,7-dioxoheptan-3-yl]amino]-6-[(2-fluorophenyl)methyl]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]amino]-2-oxoethyl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]-N'-[2-(1H-imidazol-5-yl)ethyl]-2,2-dimethylpropanediamide;sulfane
CID 165055040
(3S,6R)-6-[[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]methyl]-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[[(2S,5S,6R)-5-[[(2R,5S,6R)-5-[[(5S)-5-[[(2R,5S)-5-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-2-methyl-4-oxo-6-(1H-1,2,4-triazol-3-yl)hexanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-4,7-dioxoheptanoic acid
CID 164962915
(3S,6R)-7-[[(3S)-6-[4-(4-aminobutoxy)phenyl]-2-oxohexan-3-yl]amino]-6-[[4-(2-ethyl-4-methoxyphenyl)phenyl]methyl]-3-[[(2S,5S,6R)-5-[[(2R,5S,6R)-2-[(2-fluorophenyl)methyl]-6-hydroxy-5-[[(5S)-5-[[3-[2-(1H-imidazol-5-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-4,7-dioxoheptanoic acid
CID 165045208
(3S,6R)-6-[[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]methyl]-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[[(2S,5S,6R)-5-[[(2R,5S,6R)-5-[[(5S)-5-[[(2R,5S)-5-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-6-(1H-imidazol-5-yl)-2-methyl-4-oxohexanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-4,7-dioxoheptanoic acid
CID 165094268
(3S,6R)-6-[[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]methyl]-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[[(2S,5S,6R)-5-[[(2R,5S,6R)-2-[(2-fluorophenyl)methyl]-6-hydroxy-5-[[(5S)-5-[[(3S)-1-[2-(1H-imidazol-5-yl)ethyl]pyrrolidine-3-carbonyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-4,7-dioxoheptanoic acid;sulfane
CID 165071709
(3S,6R)-6-[[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]methyl]-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[[(2S,5S,6R)-5-[[(2R,5S,6R)-2-[(2-fluorophenyl)methyl]-6-hydroxy-5-[[(5S)-5-[[(3S)-1-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-2-oxopyrrolidine-3-carbonyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-4,7-dioxoheptanoic acid;sulfane
CID 165024435
(2S)-2-[[(2S,5S,6R)-5-[[(2R,5S,6R)-5-[[(5S)-5-amino-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-2-[(2-fluorophenyl)methyl]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxoheptanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 165080584
N-[(2S)-1-[[2-[[(2S,3R)-1-[[(2S)-3-(2-fluorophenyl)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-hydroxy-1-[[(2R,3R)-3-methyl-1-[[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]-N'-[2-(1H-imidazol-5-yl)ethyl]-2,2-dimethylpropanediamide
CID 176765636
(3S,6R)-6-[[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]methyl]-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[[(2S,5S,6R)-5-[[(2R,5S,6R)-5-[[(5S)-5-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-4,7-dioxoheptanoic acid;(3S,6R)-6-[[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]methyl]-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[[(2S,5S,6R)-5-[[(2R,5S,6R)-5-[[(5S)-5-[[(2R,5S)-5-amino-6-(1H-imidazol-5-yl)-2-methyl-4-oxohexanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-4,7-dioxoheptanoic acid;(3S,6R)-6-[[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]methyl]-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[[(2S,5S,6R)-5-[[(2R,5S,6R)-2-[(2-fluorophenyl)methyl]-6-hydroxy-5-[[(5S)-5-[[3-[2-(1H-imidazol-5-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-4,7-dioxoheptanoic acid;(3S,6R)-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-6-[[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]methyl]-3-[[(2S,5S,6R)-5-[[(2R,5S,6R)-2-[(2-fluorophenyl)methyl]-6-hydroxy-5-[[(5S)-5-[[3-[2-(1H-imidazol-5-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-4,7-dioxoheptanoic acid;sulfane
CID 164975907
(3S,6R)-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-6-[[4-[2-ethyl-4-[(7S)-8-hydroxy-6-oxo-7-[[4-oxo-5-[[4-oxo-5-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)butanoyl]amino]pentanoyl]amino]pentanoyl]amino]octoxy]phenyl]phenyl]methyl]-3-[[(2S,5S,6R)-5-[[(2R,5S,6R)-2-[(2-fluorophenyl)methyl]-6-hydroxy-5-[[(5S)-5-[[3-[2-(1H-imidazol-5-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-4,7-dioxoheptanoic acid
CID 165109820
(3S,6R)-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-6-[[4-[4-[6-[2-[2-[2-[4-[[(4R,5R)-10,11-diazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxy]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-6-oxohexoxy]-2-ethylphenyl]phenyl]methyl]-3-[[(2S,5S,6R)-5-[[(2R,5S,6R)-2-[(2-fluorophenyl)methyl]-6-hydroxy-5-[[(5S)-5-[[3-[2-(1H-imidazol-5-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-4,7-dioxoheptanoic acid
CID 164967553

Frequently Asked Questions

What is the IUPAC name of (2R)-5-[[(2R,5S)-2-[(2R)-butan-2-yl]-5-[[(2R,5S)-5-[[(2S,5S,6R)-5-[[(2R,5S,6R)-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-5-[[(5S)-5-(methylamino)-4-oxohexanoyl]amino]-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-6-hydroxy-4-oxohexanoyl]amino]-N,5-dimethyl-2-(2-methylpropyl)-4-oxohexanamide?
The IUPAC name of (2R)-5-[[(2R,5S)-2-[(2R)-butan-2-yl]-5-[[(2R,5S)-5-[[(2S,5S,6R)-5-[[(2R,5S,6R)-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-5-[[(5S)-5-(methylamino)-4-oxohexanoyl]amino]-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-6-hydroxy-4-oxohexanoyl]amino]-N,5-dimethyl-2-(2-methylpropyl)-4-oxohexanamide (CID 165035940) is (2R)-5-[[(2R,5S)-2-[(2R)-butan-2-yl]-5-[[(2R,5S)-5-[[(2S,5S,6R)-5-[[(2R,5S,6R)-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-5-[[(5S)-5-(methylamino)-4-oxohexanoyl]amino]-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-6-hydroxy-4-oxohexanoyl]amino]-N,5-dimethyl-2-(2-methylpropyl)-4-oxohexanamide.
What is the SMILES notation for (2R)-5-[[(2R,5S)-2-[(2R)-butan-2-yl]-5-[[(2R,5S)-5-[[(2S,5S,6R)-5-[[(2R,5S,6R)-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-5-[[(5S)-5-(methylamino)-4-oxohexanoyl]amino]-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-6-hydroxy-4-oxohexanoyl]amino]-N,5-dimethyl-2-(2-methylpropyl)-4-oxohexanamide?
The canonical SMILES for (2R)-5-[[(2R,5S)-2-[(2R)-butan-2-yl]-5-[[(2R,5S)-5-[[(2S,5S,6R)-5-[[(2R,5S,6R)-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-5-[[(5S)-5-(methylamino)-4-oxohexanoyl]amino]-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-6-hydroxy-4-oxohexanoyl]amino]-N,5-dimethyl-2-(2-methylpropyl)-4-oxohexanamide is CC[C@@H](C)[C@@H](CC(=O)[C@H](CO)NC(=O)[C@@H](CC(=O)[C@H](Cc1nn[nH]n1)NC(=O)[C@H](CO)CC(=O)[C@@H](NC(=O)[C@@](C)(CC(=O)[C@@H](NC(=O)CCC(=O)[C@H](C)NC)[C@@H](C)O)Cc1ccccc1F)[C@@H](C)O)Cc1ccc(O)cc1)C(=O)NC(C)(C)C(=O)C[C@@H](CC(C)C)C(=O)NC.
What is the InChIKey of (2R)-5-[[(2R,5S)-2-[(2R)-butan-2-yl]-5-[[(2R,5S)-5-[[(2S,5S,6R)-5-[[(2R,5S,6R)-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-5-[[(5S)-5-(methylamino)-4-oxohexanoyl]amino]-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-6-hydroxy-4-oxohexanoyl]amino]-N,5-dimethyl-2-(2-methylpropyl)-4-oxohexanamide?
The InChIKey is OOJWFMPZECNYRC-UQBJFMDZSA-N. The full InChI is InChI=1S/C66H98FN11O17/c1-13-36(4)46(63(94)74-65(8,9)55(89)28-42(24-35(2)3)60(91)69-12)29-52(86)49(34-80)71-61(92)43(25-40-18-20-45(83)21-19-40)26-51(85)48(30-56-75-77-78-76-56)70-62(93)44(33-79)27-53(87)58(38(6)81)73-64(95)66(10,31-41-16-14-15-17-47(41)67)32-54(88)59(39(7)82)72-57(90)23-22-50(84)37(5)68-11/h14-21,35-39,42-44,46,48-49,58-59,68,79-83H,13,22-34H2,1-12H3,(H,69,91)(H,70,93)(H,71,92)(H,72,90)(H,73,95)(H,74,94)(H,75,76,77,78)/t36-,37+,38-,39-,42-,43-,44+,46-,48+,49+,58+,59+,66-/m1/s1.
What are the key properties of (2R)-5-[[(2R,5S)-2-[(2R)-butan-2-yl]-5-[[(2R,5S)-5-[[(2S,5S,6R)-5-[[(2R,5S,6R)-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-5-[[(5S)-5-(methylamino)-4-oxohexanoyl]amino]-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-6-hydroxy-4-oxohexanoyl]amino]-N,5-dimethyl-2-(2-methylpropyl)-4-oxohexanamide?
(2R)-5-[[(2R,5S)-2-[(2R)-butan-2-yl]-5-[[(2R,5S)-5-[[(2S,5S,6R)-5-[[(2R,5S,6R)-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-5-[[(5S)-5-(methylamino)-4-oxohexanoyl]amino]-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-6-hydroxy-4-oxohexanoyl]amino]-N,5-dimethyl-2-(2-methylpropyl)-4-oxohexanamide has a molecular weight of 1336.57 g/mol, XLogP of 0.71, 44 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-[[(2R,5S)-2-[(2R)-butan-2-yl]-5-[[(2R,5S)-5-[[(2S,5S,6R)-5-[[(2R,5S,6R)-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-5-[[(5S)-5-(methylamino)-4-oxohexanoyl]amino]-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-6-hydroxy-4-oxohexanoyl]amino]-N,5-dimethyl-2-(2-methylpropyl)-4-oxohexanamide is sourced from PubChem (CID 165035940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).