(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

C79H104FN13O18 — CID 165045208

IUPAC(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
SMILESCCc1cc(OC)ccc1-c1ccc(C[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)CC(=O)[C@@H](NC(=O)[C@@](C)(CC(=O)[C@@H](NC(=O)CCC(=O)[C@H](Cc2nn[nH]n2)NC(=O)C(C)(C)C(=O)NCCc2cnc[nH]2)[C@@H](C)O)Cc2ccccc2F)[C@@H](C)O)C(=O)N[C@@H](CCCc2ccc(OCCCCN)cc2)C(C)=O)cc1
InChIInChI=1S/C79H104FN13O18/c1-9-51-36-58(110-8)27-28-59(51)52-23-19-50(20-24-52)35-54(73(105)85-61(46(2)95)18-14-15-49-21-25-57(26-22-49)111-34-13-12-32-81)37-65(99)63(40-70(103)104)86-74(106)55(44-94)38-66(100)71(47(3)96)89-77(109)79(7,41-53-16-10-11-17-60(53)80)42-67(101)72(48(4)97)88-69(102)30-29-64(98)62(39-68-90-92-93-91-68)87-76(108)78(5,6)75(107)83-33-31-56-43-82-45-84-56/h10-11,16-17,19-28,36,43,45,47-48,54-55,61-63,71-72,94,96-97H,9,12-15,18,29-35,37-42,44,81H2,1-8H3,(H,82,84)(H,83,107)(H,85,105)(H,86,106)(H,87,108)(H,88,102)(H,89,109)(H,103,104)(H,90,91,92,93)/t47-,48-,54-,55+,61+,62+,63+,71+,72+,79-/m1/s1
InChIKeyCMTZQIVPTSYWCL-UOVUXVQOSA-N
MW1542.77 g/mol
LogP3.56
Rot. Bonds50

About (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

(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 (PubChem CID 165045208) has the molecular formula C79H104FN13O18 and a molecular weight of 1542.77 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID165045208
Molecular FormulaC79H104FN13O18
Molecular Weight1542.77 g/mol
Exact Mass1541.76
IUPAC Name(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
SMILESCCc1cc(OC)ccc1-c1ccc(C[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)CC(=O)[C@@H](NC(=O)[C@@](C)(CC(=O)[C@@H](NC(=O)CCC(=O)[C@H](Cc2nn[nH]n2)NC(=O)C(C)(C)C(=O)NCCc2cnc[nH]2)[C@@H](C)O)Cc2ccccc2F)[C@@H](C)O)C(=O)N[C@@H](CCCc2ccc(OCCCCN)cc2)C(C)=O)cc1
InChIInChI=1S/C79H104FN13O18/c1-9-51-36-58(110-8)27-28-59(51)52-23-19-50(20-24-52)35-54(73(105)85-61(46(2)95)18-14-15-49-21-25-57(26-22-49)111-34-13-12-32-81)37-65(99)63(40-70(103)104)86-74(106)55(44-94)38-66(100)71(47(3)96)89-77(109)79(7,41-53-16-10-11-17-60(53)80)42-67(101)72(48(4)97)88-69(102)30-29-64(98)62(39-68-90-92-93-91-68)87-76(108)78(5,6)75(107)83-33-31-56-43-82-45-84-56/h10-11,16-17,19-28,36,43,45,47-48,54-55,61-63,71-72,94,96-97H,9,12-15,18,29-35,37-42,44,81H2,1-8H3,(H,82,84)(H,83,107)(H,85,105)(H,86,106)(H,87,108)(H,88,102)(H,89,109)(H,103,104)(H,90,91,92,93)/t47-,48-,54-,55+,61+,62+,63+,71+,72+,79-/m1/s1
InChIKeyCMTZQIVPTSYWCL-UOVUXVQOSA-N
XLogP3.56
TPSA485.56 Ų
H-Bond Donors13
H-Bond Acceptors22
Rotatable Bonds50
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001542.77
LogP ≤ 53.56
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (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 with MolForge

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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-[[(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)-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
(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
(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
(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)-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)-4-[[(2S)-1-[[(2S)-1-amino-5-[4-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butoxy]phenyl]-1-oxopentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-3-(2-fluorophenyl)-2-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S)-2-[[3-[2-(1H-imidazol-5-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-3-(2H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]butanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
CID 176733511
(3S,6R)-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-6-[[4-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]-2-ethylphenyl]phenyl]methyl]-3-[[(2S,5S,6R)-5-[[(2R,5S,6R)-5-[[(5S)-5-[[(5S)-5-amino-6-(4-hydroxyphenyl)-2,2-dimethyl-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)-7-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-6-[[4-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[4,7-dioxo-7-(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)heptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]-2-ethylphenyl]phenyl]methyl]-3-[[(2S,5S,6R)-5-[[(2S,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 165072130
(3S)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-5-[4-[[[4-oxo-5-(4-oxohexanoylamino)pentanoyl]amino]methyl]phenyl]pentan-2-yl]amino]-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S,3R)-2-[[(2R)-3-(2-fluorophenyl)-2-[[(2S,3R)-3-hydroxy-2-[[(5S)-5-[[3-[2-(1H-imidazol-5-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]butanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
CID 165070114
4-[[1-[[1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[2-ethyl-4-[4-(4-methyltriazol-1-yl)butoxy]phenyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[2-[[2-[[3-(2-fluorophenyl)-2-[[3-hydroxy-2-[[2-[[2-[[3-[2-(1H-imidazol-5-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-3-(2H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]butanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
CID 170300407

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1cc(OC)ccc1-c1ccc(C[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)CC(=O)[C@@H](NC(=O)[C@@](C)(CC(=O)[C@@H](NC(=O)CCC(=O)[C@H](Cc2nn[nH]n2)NC(=O)C(C)(C)C(=O)NCCc2cnc[nH]2)[C@@H](C)O)Cc2ccccc2F)[C@@H](C)O)C(=O)N[C@@H](CCCc2ccc(OCCCCN)cc2)C(C)=O)cc1.
What is the InChIKey of (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?
The InChIKey is CMTZQIVPTSYWCL-UOVUXVQOSA-N. The full InChI is InChI=1S/C79H104FN13O18/c1-9-51-36-58(110-8)27-28-59(51)52-23-19-50(20-24-52)35-54(73(105)85-61(46(2)95)18-14-15-49-21-25-57(26-22-49)111-34-13-12-32-81)37-65(99)63(40-70(103)104)86-74(106)55(44-94)38-66(100)71(47(3)96)89-77(109)79(7,41-53-16-10-11-17-60(53)80)42-67(101)72(48(4)97)88-69(102)30-29-64(98)62(39-68-90-92-93-91-68)87-76(108)78(5,6)75(107)83-33-31-56-43-82-45-84-56/h10-11,16-17,19-28,36,43,45,47-48,54-55,61-63,71-72,94,96-97H,9,12-15,18,29-35,37-42,44,81H2,1-8H3,(H,82,84)(H,83,107)(H,85,105)(H,86,106)(H,87,108)(H,88,102)(H,89,109)(H,103,104)(H,90,91,92,93)/t47-,48-,54-,55+,61+,62+,63+,71+,72+,79-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 1542.77 g/mol, XLogP of 3.56, 50 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 165045208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).