(2S)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-4-oxobutanoic acid

C34H43N3O6 — CID 58846432

IUPAC(2S)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-4-oxobutanoic acid
SMILESCC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)O)C(=O)NCC(C)C
InChIInChI=1S/C34H43N3O6/c1-4-24(33(41)35-21-22(2)3)18-30(38)28(17-23-11-6-5-7-12-23)36-32(40)20-29(34(42)43)37-31(39)19-26-15-10-14-25-13-8-9-16-27(25)26/h5-16,22,24,28-30,38H,4,17-21H2,1-3H3,(H,35,41)(H,36,40)(H,37,39)(H,42,43)/t24-,28+,29+,30+/m1/s1
InChIKeyGYTKJJKVVONXFR-GKIXMTHWSA-N
MW589.73 g/mol
LogP3.62
Rot. Bonds16

About (2S)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-4-oxobutanoic acid

(2S)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-4-oxobutanoic acid (PubChem CID 58846432) has the molecular formula C34H43N3O6 and a molecular weight of 589.73 g/mol. Its IUPAC name is (2S)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-4-oxobutanoic acid
PubChem CID58846432
Molecular FormulaC34H43N3O6
Molecular Weight589.73 g/mol
Exact Mass589.32
IUPAC Name(2S)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-4-oxobutanoic acid
SMILESCC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)O)C(=O)NCC(C)C
InChIInChI=1S/C34H43N3O6/c1-4-24(33(41)35-21-22(2)3)18-30(38)28(17-23-11-6-5-7-12-23)36-32(40)20-29(34(42)43)37-31(39)19-26-15-10-14-25-13-8-9-16-27(25)26/h5-16,22,24,28-30,38H,4,17-21H2,1-3H3,(H,35,41)(H,36,40)(H,37,39)(H,42,43)/t24-,28+,29+,30+/m1/s1
InChIKeyGYTKJJKVVONXFR-GKIXMTHWSA-N
XLogP3.62
TPSA144.83 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.73
LogP ≤ 53.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (2S)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-4-oxobutanoic acid with MolForge

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Related Compounds

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
(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
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
propan-2-yl N-[(2S,3S,5R)-5-benzyl-6-(benzylamino)-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 5479241
3-methyl-4-[(2-naphthalen-1-ylacetyl)amino]butanoic acid
CID 81063161
3-hydroxy-6-methyl-N-(2-methylbutyl)-4-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]pentanoyl]amino]heptanamide
CID 70459433
(2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoic acid
CID 2084038
2-[(3-methylbutanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245641
(2R)-2-[(2-naphthalen-1-ylacetyl)amino]propanoic acid
CID 2088738
(3S,4S)-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-6-methyl-4-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]pentanoyl]amino]heptanamide
CID 70459771
3-hydroxy-N-[(2S)-1-hydroxy-3-methylpentan-2-yl]-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(4-phenylbutanoylamino)propanoyl]amino]pentanoyl]amino]heptanamide
CID 70428521
(2R)-4-hydroxy-2-[(2-naphthalen-1-ylacetyl)amino]butanoic acid
CID 107823520

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-4-oxobutanoic acid?
The IUPAC name of (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) is (2S)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-4-oxobutanoic acid is CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)O)C(=O)NCC(C)C.
What is the InChIKey of (2S)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-4-oxobutanoic acid?
The InChIKey is GYTKJJKVVONXFR-GKIXMTHWSA-N. The full InChI is InChI=1S/C34H43N3O6/c1-4-24(33(41)35-21-22(2)3)18-30(38)28(17-23-11-6-5-7-12-23)36-32(40)20-29(34(42)43)37-31(39)19-26-15-10-14-25-13-8-9-16-27(25)26/h5-16,22,24,28-30,38H,4,17-21H2,1-3H3,(H,35,41)(H,36,40)(H,37,39)(H,42,43)/t24-,28+,29+,30+/m1/s1.
What are the key properties of (2S)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-4-oxobutanoic acid?
(2S)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-4-oxobutanoic acid has a molecular weight of 589.73 g/mol, XLogP of 3.62, 16 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 58846432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).