4-[[(2S,3S,5R)-3-hydroxy-5-methyl-6-(2-methylpropylamino)-6-oxo-1-phenylhexan-2-yl]amino]-2-(3-methylbutanoylamino)-4-oxobutanoic acid

C26H41N3O6 — CID 58846431

IUPAC4-[[(2S,3S,5R)-3-hydroxy-5-methyl-6-(2-methylpropylamino)-6-oxo-1-phenylhexan-2-yl]amino]-2-(3-methylbutanoylamino)-4-oxobutanoic acid
SMILESCC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)CC(C)C)C(=O)O
InChIInChI=1S/C26H41N3O6/c1-16(2)11-23(31)29-21(26(34)35)14-24(32)28-20(13-19-9-7-6-8-10-19)22(30)12-18(5)25(33)27-15-17(3)4/h6-10,16-18,20-22,30H,11-15H2,1-5H3,(H,27,33)(H,28,32)(H,29,31)(H,34,35)/t18-,20+,21?,22+/m1/s1
InChIKeyWPLMODRZYMZJJB-YIXBMVHKSA-N
MW491.63 g/mol
LogP1.88
Rot. Bonds15

About 4-[[(2S,3S,5R)-3-hydroxy-5-methyl-6-(2-methylpropylamino)-6-oxo-1-phenylhexan-2-yl]amino]-2-(3-methylbutanoylamino)-4-oxobutanoic acid

4-[[(2S,3S,5R)-3-hydroxy-5-methyl-6-(2-methylpropylamino)-6-oxo-1-phenylhexan-2-yl]amino]-2-(3-methylbutanoylamino)-4-oxobutanoic acid (PubChem CID 58846431) has the molecular formula C26H41N3O6 and a molecular weight of 491.63 g/mol. Its IUPAC name is 4-[[(2S,3S,5R)-3-hydroxy-5-methyl-6-(2-methylpropylamino)-6-oxo-1-phenylhexan-2-yl]amino]-2-(3-methylbutanoylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2S,3S,5R)-3-hydroxy-5-methyl-6-(2-methylpropylamino)-6-oxo-1-phenylhexan-2-yl]amino]-2-(3-methylbutanoylamino)-4-oxobutanoic acid
PubChem CID58846431
Molecular FormulaC26H41N3O6
Molecular Weight491.63 g/mol
Exact Mass491.30
IUPAC Name4-[[(2S,3S,5R)-3-hydroxy-5-methyl-6-(2-methylpropylamino)-6-oxo-1-phenylhexan-2-yl]amino]-2-(3-methylbutanoylamino)-4-oxobutanoic acid
SMILESCC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)CC(C)C)C(=O)O
InChIInChI=1S/C26H41N3O6/c1-16(2)11-23(31)29-21(26(34)35)14-24(32)28-20(13-19-9-7-6-8-10-19)22(30)12-18(5)25(33)27-15-17(3)4/h6-10,16-18,20-22,30H,11-15H2,1-5H3,(H,27,33)(H,28,32)(H,29,31)(H,34,35)/t18-,20+,21?,22+/m1/s1
InChIKeyWPLMODRZYMZJJB-YIXBMVHKSA-N
XLogP1.88
TPSA144.83 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 51.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 4-[[(2S,3S,5R)-3-hydroxy-5-methyl-6-(2-methylpropylamino)-6-oxo-1-phenylhexan-2-yl]amino]-2-(3-methylbutanoylamino)-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-4-[[(2S,3S,5R)-8-acetyloxy-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenyloctan-2-yl]amino]-2-(3-methylbutanoylamino)-4-oxobutanoic acid
CID 10438147
(2S)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-4-oxobutanoic acid
CID 58846432
2-acetamido-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxobutanoic acid;(2S)-2-(cyclobutanecarbonylamino)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxobutanoic acid;(2S)-2-(2,2-dimethylpropanoylamino)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxobutanoic acid;(2S)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-2-(2-methylpropanoylamino)-4-oxobutanoic acid;(2S)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxo-2-(propanoylamino)butanoic acid
CID 159051237
2-[[2-[[3-hydroxy-4-[[3-methyl-2-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 123807497
tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 46206063
2-(2-methylpropylcarbamoylamino)-3-phenylpropanoic acid
CID 4019220
N,N'-bis[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]oxamide
CID 10345646
2-[(2-chloroacetyl)amino]-N-[3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]acetamide
CID 142112091
3-hydroxy-4-[2-[[3-hydroxy-4-[[3-methyl-2-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]propanoylamino]-5-phenylpentanoic acid
CID 163018212
tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-(benzylamino)-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 46206065
(2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoic acid
CID 118728017
(2S)-2-[[(2S)-1,1-dihydroxy-3-phenylpropan-2-yl]amino]-4-methylpentanoic acid
CID 142163724

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3S,5R)-3-hydroxy-5-methyl-6-(2-methylpropylamino)-6-oxo-1-phenylhexan-2-yl]amino]-2-(3-methylbutanoylamino)-4-oxobutanoic acid?
The IUPAC name of 4-[[(2S,3S,5R)-3-hydroxy-5-methyl-6-(2-methylpropylamino)-6-oxo-1-phenylhexan-2-yl]amino]-2-(3-methylbutanoylamino)-4-oxobutanoic acid (CID 58846431) is 4-[[(2S,3S,5R)-3-hydroxy-5-methyl-6-(2-methylpropylamino)-6-oxo-1-phenylhexan-2-yl]amino]-2-(3-methylbutanoylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2S,3S,5R)-3-hydroxy-5-methyl-6-(2-methylpropylamino)-6-oxo-1-phenylhexan-2-yl]amino]-2-(3-methylbutanoylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2S,3S,5R)-3-hydroxy-5-methyl-6-(2-methylpropylamino)-6-oxo-1-phenylhexan-2-yl]amino]-2-(3-methylbutanoylamino)-4-oxobutanoic acid is CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)CC(C)C)C(=O)O.
What is the InChIKey of 4-[[(2S,3S,5R)-3-hydroxy-5-methyl-6-(2-methylpropylamino)-6-oxo-1-phenylhexan-2-yl]amino]-2-(3-methylbutanoylamino)-4-oxobutanoic acid?
The InChIKey is WPLMODRZYMZJJB-YIXBMVHKSA-N. The full InChI is InChI=1S/C26H41N3O6/c1-16(2)11-23(31)29-21(26(34)35)14-24(32)28-20(13-19-9-7-6-8-10-19)22(30)12-18(5)25(33)27-15-17(3)4/h6-10,16-18,20-22,30H,11-15H2,1-5H3,(H,27,33)(H,28,32)(H,29,31)(H,34,35)/t18-,20+,21?,22+/m1/s1.
What are the key properties of 4-[[(2S,3S,5R)-3-hydroxy-5-methyl-6-(2-methylpropylamino)-6-oxo-1-phenylhexan-2-yl]amino]-2-(3-methylbutanoylamino)-4-oxobutanoic acid?
4-[[(2S,3S,5R)-3-hydroxy-5-methyl-6-(2-methylpropylamino)-6-oxo-1-phenylhexan-2-yl]amino]-2-(3-methylbutanoylamino)-4-oxobutanoic acid has a molecular weight of 491.63 g/mol, XLogP of 1.88, 15 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,3S,5R)-3-hydroxy-5-methyl-6-(2-methylpropylamino)-6-oxo-1-phenylhexan-2-yl]amino]-2-(3-methylbutanoylamino)-4-oxobutanoic acid is sourced from PubChem (CID 58846431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).