(2S)-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[2-[3-(naphthalen-2-ylmethyl)imidazol-4-yl]acetyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid

C36H43N5O5S — CID 158160353

IUPAC(2S)-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[2-[3-(naphthalen-2-ylmethyl)imidazol-4-yl]acetyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)Cc1cncn1Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)O
InChIInChI=1S/C36H43N5O5S/c1-4-24(2)33(35(44)39-31(19-25-10-6-5-7-11-25)34(43)38-30(36(45)46)16-17-47-3)40-32(42)20-29-21-37-23-41(29)22-26-14-15-27-12-8-9-13-28(27)18-26/h5-15,18,21,23-24,30-31,33H,4,16-17,19-20,22H2,1-3H3,(H,38,43)(H,39,44)(H,40,42)(H,45,46)/t24-,30-,31-,33-/m0/s1
InChIKeyFWERKNVHBWGHJB-YBJKRERXSA-N
MW657.84 g/mol
LogP4.21
Rot. Bonds17

About (2S)-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[2-[3-(naphthalen-2-ylmethyl)imidazol-4-yl]acetyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[2-[3-(naphthalen-2-ylmethyl)imidazol-4-yl]acetyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 158160353) has the molecular formula C36H43N5O5S and a molecular weight of 657.84 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[2-[3-(naphthalen-2-ylmethyl)imidazol-4-yl]acetyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[2-[3-(naphthalen-2-ylmethyl)imidazol-4-yl]acetyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID158160353
Molecular FormulaC36H43N5O5S
Molecular Weight657.84 g/mol
Exact Mass657.30
IUPAC Name(2S)-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[2-[3-(naphthalen-2-ylmethyl)imidazol-4-yl]acetyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)Cc1cncn1Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)O
InChIInChI=1S/C36H43N5O5S/c1-4-24(2)33(35(44)39-31(19-25-10-6-5-7-11-25)34(43)38-30(36(45)46)16-17-47-3)40-32(42)20-29-21-37-23-41(29)22-26-14-15-27-12-8-9-13-28(27)18-26/h5-15,18,21,23-24,30-31,33H,4,16-17,19-20,22H2,1-3H3,(H,38,43)(H,39,44)(H,40,42)(H,45,46)/t24-,30-,31-,33-/m0/s1
InChIKeyFWERKNVHBWGHJB-YBJKRERXSA-N
XLogP4.21
TPSA142.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.84
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[2-[3-(naphthalen-2-ylmethyl)imidazol-4-yl]acetyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18748964
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18750080
6-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 19997392
2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18236525
2-[[2-[[2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 71336277
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18296771
(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 145456975
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 19997389
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 19997385
2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]-3-methylpentanoic acid
CID 59101013
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 18750156

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[2-[3-(naphthalen-2-ylmethyl)imidazol-4-yl]acetyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[2-[3-(naphthalen-2-ylmethyl)imidazol-4-yl]acetyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid (CID 158160353) is (2S)-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[2-[3-(naphthalen-2-ylmethyl)imidazol-4-yl]acetyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[2-[3-(naphthalen-2-ylmethyl)imidazol-4-yl]acetyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[2-[3-(naphthalen-2-ylmethyl)imidazol-4-yl]acetyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid is CC[C@H](C)[C@H](NC(=O)Cc1cncn1Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[2-[3-(naphthalen-2-ylmethyl)imidazol-4-yl]acetyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is FWERKNVHBWGHJB-YBJKRERXSA-N. The full InChI is InChI=1S/C36H43N5O5S/c1-4-24(2)33(35(44)39-31(19-25-10-6-5-7-11-25)34(43)38-30(36(45)46)16-17-47-3)40-32(42)20-29-21-37-23-41(29)22-26-14-15-27-12-8-9-13-28(27)18-26/h5-15,18,21,23-24,30-31,33H,4,16-17,19-20,22H2,1-3H3,(H,38,43)(H,39,44)(H,40,42)(H,45,46)/t24-,30-,31-,33-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[2-[3-(naphthalen-2-ylmethyl)imidazol-4-yl]acetyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[2-[3-(naphthalen-2-ylmethyl)imidazol-4-yl]acetyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 657.84 g/mol, XLogP of 4.21, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[2-[3-(naphthalen-2-ylmethyl)imidazol-4-yl]acetyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 158160353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).