(3S)-4-[[(2S)-1-[[1-(3,5-dimethylphenyl)-5-oxoheptan-4-yl]amino]-3-[4-[4-(2,2-dimethylpropoxy)-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-(methylamino)propanoyl]amino]acetyl]amino]butanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid

C68H94FN9O15 — CID 165013500

IUPAC(3S)-4-[[(2S)-1-[[1-(3,5-dimethylphenyl)-5-oxoheptan-4-yl]amino]-3-[4-[4-(2,2-dimethylpropoxy)-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-(methylamino)propanoyl]amino]acetyl]amino]butanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
SMILESCCC(=O)C(CCCc1cc(C)cc(C)c1)NC(=O)[C@H](Cc1ccc(-c2ccc(OCC(C)(C)C)cc2CC)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc1ccccc1F)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)NC)[C@@H](C)O)[C@@H](C)O
InChIInChI=1S/C68H94FN9O15/c1-13-45-32-48(93-37-67(8,9)10)26-27-49(45)46-24-22-43(23-25-46)31-52(61(87)72-51(55(82)14-2)21-17-18-44-29-38(3)28-39(4)30-44)73-62(88)53(33-57(84)85)74-63(89)54(36-79)75-64(90)58(41(6)80)77-66(92)68(11,34-47-19-15-16-20-50(47)69)78-65(91)59(42(7)81)76-56(83)35-71-60(86)40(5)70-12/h15-16,19-20,22-30,32,40-42,51-54,58-59,70,79-81H,13-14,17-18,21,31,33-37H2,1-12H3,(H,71,86)(H,72,87)(H,73,88)(H,74,89)(H,75,90)(H,76,83)(H,77,92)(H,78,91)(H,84,85)/t40-,41+,42+,51?,52-,53-,54-,58-,59-,68-/m0/s1
InChIKeyBVCOAVDRZVQGGG-VMLPDQNYSA-N
MW1296.55 g/mol
LogP2.62
Rot. Bonds36

About (3S)-4-[[(2S)-1-[[1-(3,5-dimethylphenyl)-5-oxoheptan-4-yl]amino]-3-[4-[4-(2,2-dimethylpropoxy)-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-(methylamino)propanoyl]amino]acetyl]amino]butanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-1-[[1-(3,5-dimethylphenyl)-5-oxoheptan-4-yl]amino]-3-[4-[4-(2,2-dimethylpropoxy)-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-(methylamino)propanoyl]amino]acetyl]amino]butanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid (PubChem CID 165013500) has the molecular formula C68H94FN9O15 and a molecular weight of 1296.55 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-[[1-(3,5-dimethylphenyl)-5-oxoheptan-4-yl]amino]-3-[4-[4-(2,2-dimethylpropoxy)-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-(methylamino)propanoyl]amino]acetyl]amino]butanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(2S)-1-[[1-(3,5-dimethylphenyl)-5-oxoheptan-4-yl]amino]-3-[4-[4-(2,2-dimethylpropoxy)-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-(methylamino)propanoyl]amino]acetyl]amino]butanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
PubChem CID165013500
Molecular FormulaC68H94FN9O15
Molecular Weight1296.55 g/mol
Exact Mass1295.69
IUPAC Name(3S)-4-[[(2S)-1-[[1-(3,5-dimethylphenyl)-5-oxoheptan-4-yl]amino]-3-[4-[4-(2,2-dimethylpropoxy)-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-(methylamino)propanoyl]amino]acetyl]amino]butanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
SMILESCCC(=O)C(CCCc1cc(C)cc(C)c1)NC(=O)[C@H](Cc1ccc(-c2ccc(OCC(C)(C)C)cc2CC)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc1ccccc1F)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)NC)[C@@H](C)O)[C@@H](C)O
InChIInChI=1S/C68H94FN9O15/c1-13-45-32-48(93-37-67(8,9)10)26-27-49(45)46-24-22-43(23-25-46)31-52(61(87)72-51(55(82)14-2)21-17-18-44-29-38(3)28-39(4)30-44)73-62(88)53(33-57(84)85)74-63(89)54(36-79)75-64(90)58(41(6)80)77-66(92)68(11,34-47-19-15-16-20-50(47)69)78-65(91)59(42(7)81)76-56(83)35-71-60(86)40(5)70-12/h15-16,19-20,22-30,32,40-42,51-54,58-59,70,79-81H,13-14,17-18,21,31,33-37H2,1-12H3,(H,71,86)(H,72,87)(H,73,88)(H,74,89)(H,75,90)(H,76,83)(H,77,92)(H,78,91)(H,84,85)/t40-,41+,42+,51?,52-,53-,54-,58-,59-,68-/m0/s1
InChIKeyBVCOAVDRZVQGGG-VMLPDQNYSA-N
XLogP2.62
TPSA369.12 Ų
H-Bond Donors13
H-Bond Acceptors15
Rotatable Bonds36
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001296.55
LogP ≤ 52.62
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1015

Analyze (3S)-4-[[(2S)-1-[[1-(3,5-dimethylphenyl)-5-oxoheptan-4-yl]amino]-3-[4-[4-(2,2-dimethylpropoxy)-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-(methylamino)propanoyl]amino]acetyl]amino]butanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

[1,3-diamino-4-[[2-[[1-[[1-[[1-[[1-[[1-[[1-[[1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-(2-ethyl-4-pentoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(2-fluorophenyl)-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutylidene]-hydrazinylazanium
CID 163987804
(3S)-4-[[(2S)-3-[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]-1-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-3-(2-fluorophenyl)-2-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S)-2-[[2-methyl-2-(1H-pyrazol-5-yl)propanoyl]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 164717512
(3S)-4-[[(2S)-3-[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]-1-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-amino-3-(2H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid;3-[[(2S)-1-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]-1-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(2-fluorophenyl)-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]amino]-2,2-dimethyl-3-oxopropanoic acid;(3S)-4-[[(2S)-1-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-amino-3-(2H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
CID 164986105
(3S)-4-[[(2S)-3-[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]-1-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-methyl-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-2-formyl-3-hydroxypropyl]amino]-4-oxobutanoic acid
CID 170211278
(3S)-4-[[1-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[4-(4-azidobutoxy)-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-[[2-[6-(1H-imidazol-4-yl)hexanoylamino]-2-methylpropanoyl]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 170297969
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-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[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]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-methylpropanoyl]amino]-3-(2H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
CID 164717534
(4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-5-phenylpentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(2-fluorophenyl)-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-1-[3-(1H-imidazol-5-yl)propanoyl]-2-methylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 58987421
2-amino-5-[2-[2-[2-[2-[2-[2-[2-[2-[[1-[4-[4-[4-[(2S)-3-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3R)-2-[[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]propanoyl]amino]-3-oxopropyl]phenyl]-3-ethylphenoxy]butyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
CID 176765649
(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
(4S)-4-[[(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-2-methylpyrrolidine-2-carbonyl]amino]-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-5-phenylpentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(2-fluorophenyl)-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 58987485

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-1-[[1-(3,5-dimethylphenyl)-5-oxoheptan-4-yl]amino]-3-[4-[4-(2,2-dimethylpropoxy)-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-(methylamino)propanoyl]amino]acetyl]amino]butanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[(2S)-1-[[1-(3,5-dimethylphenyl)-5-oxoheptan-4-yl]amino]-3-[4-[4-(2,2-dimethylpropoxy)-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-(methylamino)propanoyl]amino]acetyl]amino]butanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid (CID 165013500) is (3S)-4-[[(2S)-1-[[1-(3,5-dimethylphenyl)-5-oxoheptan-4-yl]amino]-3-[4-[4-(2,2-dimethylpropoxy)-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-(methylamino)propanoyl]amino]acetyl]amino]butanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[(2S)-1-[[1-(3,5-dimethylphenyl)-5-oxoheptan-4-yl]amino]-3-[4-[4-(2,2-dimethylpropoxy)-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-(methylamino)propanoyl]amino]acetyl]amino]butanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(2S)-1-[[1-(3,5-dimethylphenyl)-5-oxoheptan-4-yl]amino]-3-[4-[4-(2,2-dimethylpropoxy)-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-(methylamino)propanoyl]amino]acetyl]amino]butanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid is CCC(=O)C(CCCc1cc(C)cc(C)c1)NC(=O)[C@H](Cc1ccc(-c2ccc(OCC(C)(C)C)cc2CC)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc1ccccc1F)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)NC)[C@@H](C)O)[C@@H](C)O.
What is the InChIKey of (3S)-4-[[(2S)-1-[[1-(3,5-dimethylphenyl)-5-oxoheptan-4-yl]amino]-3-[4-[4-(2,2-dimethylpropoxy)-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-(methylamino)propanoyl]amino]acetyl]amino]butanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?
The InChIKey is BVCOAVDRZVQGGG-VMLPDQNYSA-N. The full InChI is InChI=1S/C68H94FN9O15/c1-13-45-32-48(93-37-67(8,9)10)26-27-49(45)46-24-22-43(23-25-46)31-52(61(87)72-51(55(82)14-2)21-17-18-44-29-38(3)28-39(4)30-44)73-62(88)53(33-57(84)85)74-63(89)54(36-79)75-64(90)58(41(6)80)77-66(92)68(11,34-47-19-15-16-20-50(47)69)78-65(91)59(42(7)81)76-56(83)35-71-60(86)40(5)70-12/h15-16,19-20,22-30,32,40-42,51-54,58-59,70,79-81H,13-14,17-18,21,31,33-37H2,1-12H3,(H,71,86)(H,72,87)(H,73,88)(H,74,89)(H,75,90)(H,76,83)(H,77,92)(H,78,91)(H,84,85)/t40-,41+,42+,51?,52-,53-,54-,58-,59-,68-/m0/s1.
What are the key properties of (3S)-4-[[(2S)-1-[[1-(3,5-dimethylphenyl)-5-oxoheptan-4-yl]amino]-3-[4-[4-(2,2-dimethylpropoxy)-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-(methylamino)propanoyl]amino]acetyl]amino]butanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?
(3S)-4-[[(2S)-1-[[1-(3,5-dimethylphenyl)-5-oxoheptan-4-yl]amino]-3-[4-[4-(2,2-dimethylpropoxy)-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-(methylamino)propanoyl]amino]acetyl]amino]butanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid has a molecular weight of 1296.55 g/mol, XLogP of 2.62, 36 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(2S)-1-[[1-(3,5-dimethylphenyl)-5-oxoheptan-4-yl]amino]-3-[4-[4-(2,2-dimethylpropoxy)-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-(methylamino)propanoyl]amino]acetyl]amino]butanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 165013500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).