(2S)-2-[[2-[[(2S)-2-[[2-(3-benzoylphenyl)acetyl]amino]-4-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid

C39H45N3O5S — CID 67554375

IUPAC(2S)-2-[[2-[[(2S)-2-[[2-(3-benzoylphenyl)acetyl]amino]-4-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)CN(Cc1cccc2ccccc12)C[C@H](CC(C)C)NC(=O)Cc1cccc(C(=O)c2ccccc2)c1)C(=O)O
InChIInChI=1S/C39H45N3O5S/c1-27(2)21-33(40-36(43)23-28-11-9-16-31(22-28)38(45)30-13-5-4-6-14-30)25-42(26-37(44)41-35(39(46)47)19-20-48-3)24-32-17-10-15-29-12-7-8-18-34(29)32/h4-18,22,27,33,35H,19-21,23-26H2,1-3H3,(H,40,43)(H,41,44)(H,46,47)/t33-,35-/m0/s1
InChIKeyMSDSJHRZEWBKGC-LRHLLKFHSA-N
MW667.87 g/mol
LogP5.97
Rot. Bonds18

About (2S)-2-[[2-[[(2S)-2-[[2-(3-benzoylphenyl)acetyl]amino]-4-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[2-[[(2S)-2-[[2-(3-benzoylphenyl)acetyl]amino]-4-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 67554375) has the molecular formula C39H45N3O5S and a molecular weight of 667.87 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-[[2-(3-benzoylphenyl)acetyl]amino]-4-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[(2S)-2-[[2-(3-benzoylphenyl)acetyl]amino]-4-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID67554375
Molecular FormulaC39H45N3O5S
Molecular Weight667.87 g/mol
Exact Mass667.31
IUPAC Name(2S)-2-[[2-[[(2S)-2-[[2-(3-benzoylphenyl)acetyl]amino]-4-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)CN(Cc1cccc2ccccc12)C[C@H](CC(C)C)NC(=O)Cc1cccc(C(=O)c2ccccc2)c1)C(=O)O
InChIInChI=1S/C39H45N3O5S/c1-27(2)21-33(40-36(43)23-28-11-9-16-31(22-28)38(45)30-13-5-4-6-14-30)25-42(26-37(44)41-35(39(46)47)19-20-48-3)24-32-17-10-15-29-12-7-8-18-34(29)32/h4-18,22,27,33,35H,19-21,23-26H2,1-3H3,(H,40,43)(H,41,44)(H,46,47)/t33-,35-/m0/s1
InChIKeyMSDSJHRZEWBKGC-LRHLLKFHSA-N
XLogP5.97
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.87
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[2-[[(2S)-2-[[2-(3-benzoylphenyl)acetyl]amino]-4-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[[2-(2-benzoylphenyl)acetyl]amino]-4-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 67554306
2-[[2-[[4-methyl-2-[2-(4-nitrophenyl)ethylcarbamoylamino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 67554042
(2S)-4-methylsulfanyl-2-[[2-[[(2S)-4-methyl-2-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]butanoic acid
CID 22861703
methyl (2S)-2-[[2-[[(2S)-4-methyl-2-[[2-[(2-methyl-1H-indol-3-yl)sulfanyl]acetyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate
CID 54187322
(2S)-2-[[2-[[(2S,3S)-2-[[2-(1-benzylimidazol-4-yl)acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 10699363
(2S)-2-[[2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 54277849
(2S)-2-[[2-[[(2S,4R)-4-amino-5-benzylsulfanyl-2-[(2S)-butan-2-yl]-3-oxopentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 139772570
2-[[2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 67554206
2-[[2-[[3-methyl-2-[[2-(pyridin-4-ylmethylsulfanyl)acetyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 67553581
(2S)-2-[[2-[[(2S,3S)-3-methyl-2-[[2-[3-(pyridin-4-ylmethyl)imidazol-4-yl]acetyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 10627964
methyl (2S)-2-[[2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate
CID 10840371
(2S)-2-[[2-[[(2S)-1-[2-(methylamino)acetyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride
CID 22876079

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-2-[[2-(3-benzoylphenyl)acetyl]amino]-4-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[2-[[(2S)-2-[[2-(3-benzoylphenyl)acetyl]amino]-4-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid (CID 67554375) is (2S)-2-[[2-[[(2S)-2-[[2-(3-benzoylphenyl)acetyl]amino]-4-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-[[2-(3-benzoylphenyl)acetyl]amino]-4-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-[[(2S)-2-[[2-(3-benzoylphenyl)acetyl]amino]-4-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)CN(Cc1cccc2ccccc12)C[C@H](CC(C)C)NC(=O)Cc1cccc(C(=O)c2ccccc2)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[(2S)-2-[[2-(3-benzoylphenyl)acetyl]amino]-4-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is MSDSJHRZEWBKGC-LRHLLKFHSA-N. The full InChI is InChI=1S/C39H45N3O5S/c1-27(2)21-33(40-36(43)23-28-11-9-16-31(22-28)38(45)30-13-5-4-6-14-30)25-42(26-37(44)41-35(39(46)47)19-20-48-3)24-32-17-10-15-29-12-7-8-18-34(29)32/h4-18,22,27,33,35H,19-21,23-26H2,1-3H3,(H,40,43)(H,41,44)(H,46,47)/t33-,35-/m0/s1.
What are the key properties of (2S)-2-[[2-[[(2S)-2-[[2-(3-benzoylphenyl)acetyl]amino]-4-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[2-[[(2S)-2-[[2-(3-benzoylphenyl)acetyl]amino]-4-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 667.87 g/mol, XLogP of 5.97, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(2S)-2-[[2-(3-benzoylphenyl)acetyl]amino]-4-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 67554375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).