5-[[(2S,3S)-1-[[(2S)-1-[[(4R)-1-[(4-hydroxyphenyl)methylamino]-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C31H50N4O7 — CID 71177564

IUPAC5-[[(2S,3S)-1-[[(2S)-1-[[(4R)-1-[(4-hydroxyphenyl)methylamino]-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
SMILESCCC[C@H](NC(=O)[C@@H](NC(=O)CCCC(=O)O)[C@@H](C)CC)C(=O)N[C@H](CCC(=O)NCc1ccc(O)cc1)CC(C)C
InChIInChI=1S/C31H50N4O7/c1-6-9-25(34-31(42)29(21(5)7-2)35-27(38)10-8-11-28(39)40)30(41)33-23(18-20(3)4)14-17-26(37)32-19-22-12-15-24(36)16-13-22/h12-13,15-16,20-21,23,25,29,36H,6-11,14,17-19H2,1-5H3,(H,32,37)(H,33,41)(H,34,42)(H,35,38)(H,39,40)/t21-,23+,25-,29-/m0/s1
InChIKeyNKHKGLXKVLZVJZ-BRORVBEISA-N
MW590.76 g/mol
LogP3.39
Rot. Bonds20

About 5-[[(2S,3S)-1-[[(2S)-1-[[(4R)-1-[(4-hydroxyphenyl)methylamino]-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

5-[[(2S,3S)-1-[[(2S)-1-[[(4R)-1-[(4-hydroxyphenyl)methylamino]-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 71177564) has the molecular formula C31H50N4O7 and a molecular weight of 590.76 g/mol. Its IUPAC name is 5-[[(2S,3S)-1-[[(2S)-1-[[(4R)-1-[(4-hydroxyphenyl)methylamino]-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(2S,3S)-1-[[(2S)-1-[[(4R)-1-[(4-hydroxyphenyl)methylamino]-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
PubChem CID71177564
Molecular FormulaC31H50N4O7
Molecular Weight590.76 g/mol
Exact Mass590.37
IUPAC Name5-[[(2S,3S)-1-[[(2S)-1-[[(4R)-1-[(4-hydroxyphenyl)methylamino]-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
SMILESCCC[C@H](NC(=O)[C@@H](NC(=O)CCCC(=O)O)[C@@H](C)CC)C(=O)N[C@H](CCC(=O)NCc1ccc(O)cc1)CC(C)C
InChIInChI=1S/C31H50N4O7/c1-6-9-25(34-31(42)29(21(5)7-2)35-27(38)10-8-11-28(39)40)30(41)33-23(18-20(3)4)14-17-26(37)32-19-22-12-15-24(36)16-13-22/h12-13,15-16,20-21,23,25,29,36H,6-11,14,17-19H2,1-5H3,(H,32,37)(H,33,41)(H,34,42)(H,35,38)(H,39,40)/t21-,23+,25-,29-/m0/s1
InChIKeyNKHKGLXKVLZVJZ-BRORVBEISA-N
XLogP3.39
TPSA173.93 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.76
LogP ≤ 53.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 5-[[(2S,3S)-1-[[(2S)-1-[[(4R)-1-[(4-hydroxyphenyl)methylamino]-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[4-(2-amino-2-oxoethyl)phenyl]methylamino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 59848607
5-[[(2S,3S)-3-methyl-1-[[(2S)-1-[[4-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-[(4-methylsulfonylphenyl)methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 143138599
5-[[(3S)-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[(3-aminophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 70330087
5-[[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S,3S)-1-(ethylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 11607040
5-[[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 11512854
prop-1-en-2-yl 5-[[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[(4-aminophenyl)methylamino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoate
CID 67582277
5-[[(3S)-3-methyl-1-[[(3S)-2-[[4-methyl-1-[[(2S)-1-[[3-methyl-1-[(3-nitrophenyl)methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]pentan-2-yl]amino]hex-1-en-3-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 70331083
(2S)-2-[[(2S)-2-[[(2S)-2-aminopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-benzyl-3-methylpentanamide;hydrochloride
CID 67641463
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 175691958
(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
CID 11707945
(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]pentanedioic acid
CID 134825354
(4S)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxo-4-(tetradecanoylamino)pentanoic acid
CID 10532096

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,3S)-1-[[(2S)-1-[[(4R)-1-[(4-hydroxyphenyl)methylamino]-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[(2S,3S)-1-[[(2S)-1-[[(4R)-1-[(4-hydroxyphenyl)methylamino]-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 71177564) is 5-[[(2S,3S)-1-[[(2S)-1-[[(4R)-1-[(4-hydroxyphenyl)methylamino]-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(2S,3S)-1-[[(2S)-1-[[(4R)-1-[(4-hydroxyphenyl)methylamino]-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[(2S,3S)-1-[[(2S)-1-[[(4R)-1-[(4-hydroxyphenyl)methylamino]-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is CCC[C@H](NC(=O)[C@@H](NC(=O)CCCC(=O)O)[C@@H](C)CC)C(=O)N[C@H](CCC(=O)NCc1ccc(O)cc1)CC(C)C.
What is the InChIKey of 5-[[(2S,3S)-1-[[(2S)-1-[[(4R)-1-[(4-hydroxyphenyl)methylamino]-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is NKHKGLXKVLZVJZ-BRORVBEISA-N. The full InChI is InChI=1S/C31H50N4O7/c1-6-9-25(34-31(42)29(21(5)7-2)35-27(38)10-8-11-28(39)40)30(41)33-23(18-20(3)4)14-17-26(37)32-19-22-12-15-24(36)16-13-22/h12-13,15-16,20-21,23,25,29,36H,6-11,14,17-19H2,1-5H3,(H,32,37)(H,33,41)(H,34,42)(H,35,38)(H,39,40)/t21-,23+,25-,29-/m0/s1.
What are the key properties of 5-[[(2S,3S)-1-[[(2S)-1-[[(4R)-1-[(4-hydroxyphenyl)methylamino]-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
5-[[(2S,3S)-1-[[(2S)-1-[[(4R)-1-[(4-hydroxyphenyl)methylamino]-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 590.76 g/mol, XLogP of 3.39, 20 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S,3S)-1-[[(2S)-1-[[(4R)-1-[(4-hydroxyphenyl)methylamino]-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 71177564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).