(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

C80H107FN14O17S — CID 165024435

IUPAC(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
SMILESCCc1cc(OCCCCN)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@]2(C)CCN(CCc3cnc[nH]3)C2=O)[C@@H](C)O)Cc2ccccc2F)[C@@H](C)O)C(=O)N[C@@H](CCCc2cc(C)cc(C)c2)C(N)=O)cc1.S
InChIInChI=1S/C80H105FN14O17.H2S/c1-8-52-36-58(112-31-12-11-28-82)22-23-59(52)53-20-18-50(19-21-53)35-55(74(107)86-61(73(83)106)17-13-14-51-33-46(2)32-47(3)34-51)37-65(100)63(40-70(104)105)87-75(108)56(44-96)38-66(101)71(48(4)97)90-76(109)79(6,41-54-15-9-10-16-60(54)81)42-67(102)72(49(5)98)89-69(103)25-24-64(99)62(39-68-91-93-94-92-68)88-77(110)80(7)27-30-95(78(80)111)29-26-57-43-84-45-85-57;/h9-10,15-16,18-23,32-34,36,43,45,48-49,55-56,61-63,71-72,96-98H,8,11-14,17,24-31,35,37-42,44,82H2,1-7H3,(H2,83,106)(H,84,85)(H,86,107)(H,87,108)(H,88,110)(H,89,103)(H,90,109)(H,104,105)(H,91,92,93,94);1H2/t48-,49-,55-,56+,61+,62+,63+,71+,72+,79-,80+;/m1./s1
InChIKeyLQRXXFHTVBQSCJ-NALFCUINSA-N
MW1587.88 g/mol
LogP3.27
Rot. Bonds48

About (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

(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 (PubChem CID 165024435) has the molecular formula C80H107FN14O17S and a molecular weight of 1587.88 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID165024435
Molecular FormulaC80H107FN14O17S
Molecular Weight1587.88 g/mol
Exact Mass1586.76
IUPAC Name(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
SMILESCCc1cc(OCCCCN)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@]2(C)CCN(CCc3cnc[nH]3)C2=O)[C@@H](C)O)Cc2ccccc2F)[C@@H](C)O)C(=O)N[C@@H](CCCc2cc(C)cc(C)c2)C(N)=O)cc1.S
InChIInChI=1S/C80H105FN14O17.H2S/c1-8-52-36-58(112-31-12-11-28-82)22-23-59(52)53-20-18-50(19-21-53)35-55(74(107)86-61(73(83)106)17-13-14-51-33-46(2)32-47(3)34-51)37-65(100)63(40-70(104)105)87-75(108)56(44-96)38-66(101)71(48(4)97)90-76(109)79(6,41-54-15-9-10-16-60(54)81)42-67(102)72(49(5)98)89-69(103)25-24-64(99)62(39-68-91-93-94-92-68)88-77(110)80(7)27-30-95(78(80)111)29-26-57-43-84-45-85-57;/h9-10,15-16,18-23,32-34,36,43,45,48-49,55-56,61-63,71-72,96-98H,8,11-14,17,24-31,35,37-42,44,82H2,1-7H3,(H2,83,106)(H,84,85)(H,86,107)(H,87,108)(H,88,110)(H,89,103)(H,90,109)(H,104,105)(H,91,92,93,94);1H2/t48-,49-,55-,56+,61+,62+,63+,71+,72+,79-,80+;/m1./s1
InChIKeyLQRXXFHTVBQSCJ-NALFCUINSA-N
XLogP3.27
TPSA493.56 Ų
H-Bond Donors13
H-Bond Acceptors21
Rotatable Bonds48
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001587.88
LogP ≤ 53.27
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze (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 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)-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)-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)-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)-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-[[(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)-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)-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
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
(3S)-4-[[1-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[4-[4-(4-tert-butyltriazol-1-yl)butoxy]-2-ethylphenyl]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 169300162
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1cc(OCCCCN)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@]2(C)CCN(CCc3cnc[nH]3)C2=O)[C@@H](C)O)Cc2ccccc2F)[C@@H](C)O)C(=O)N[C@@H](CCCc2cc(C)cc(C)c2)C(N)=O)cc1.S.
What is the InChIKey of (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?
The InChIKey is LQRXXFHTVBQSCJ-NALFCUINSA-N. The full InChI is InChI=1S/C80H105FN14O17.H2S/c1-8-52-36-58(112-31-12-11-28-82)22-23-59(52)53-20-18-50(19-21-53)35-55(74(107)86-61(73(83)106)17-13-14-51-33-46(2)32-47(3)34-51)37-65(100)63(40-70(104)105)87-75(108)56(44-96)38-66(101)71(48(4)97)90-76(109)79(6,41-54-15-9-10-16-60(54)81)42-67(102)72(49(5)98)89-69(103)25-24-64(99)62(39-68-91-93-94-92-68)88-77(110)80(7)27-30-95(78(80)111)29-26-57-43-84-45-85-57;/h9-10,15-16,18-23,32-34,36,43,45,48-49,55-56,61-63,71-72,96-98H,8,11-14,17,24-31,35,37-42,44,82H2,1-7H3,(H2,83,106)(H,84,85)(H,86,107)(H,87,108)(H,88,110)(H,89,103)(H,90,109)(H,104,105)(H,91,92,93,94);1H2/t48-,49-,55-,56+,61+,62+,63+,71+,72+,79-,80+;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 1587.88 g/mol, XLogP of 3.27, 48 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 165024435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).