(2S)-2-[[4-[[(1R)-2-ethylsulfanyl-1-(5-phenylthiophen-2-yl)ethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C34H37NO4S3 — CID 59953634

IUPAC(2S)-2-[[4-[[(1R)-2-ethylsulfanyl-1-(5-phenylthiophen-2-yl)ethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCSC[C@@H](OCc1ccc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccccc2C)c1)c1ccc(-c2ccccc2)s1
InChIInChI=1S/C34H37NO4S3/c1-4-41-22-30(32-17-16-31(42-32)25-11-6-5-7-12-25)39-21-24-14-15-27(28(20-24)26-13-9-8-10-23(26)2)33(36)35-29(34(37)38)18-19-40-3/h5-17,20,29-30H,4,18-19,21-22H2,1-3H3,(H,35,36)(H,37,38)/t29-,30+/m0/s1
InChIKeyPZQSHBSQHDDORK-XZWHSSHBSA-N
MW619.87 g/mol
LogP8.34
Rot. Bonds15

About (2S)-2-[[4-[[(1R)-2-ethylsulfanyl-1-(5-phenylthiophen-2-yl)ethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[4-[[(1R)-2-ethylsulfanyl-1-(5-phenylthiophen-2-yl)ethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 59953634) has the molecular formula C34H37NO4S3 and a molecular weight of 619.87 g/mol. Its IUPAC name is (2S)-2-[[4-[[(1R)-2-ethylsulfanyl-1-(5-phenylthiophen-2-yl)ethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[(1R)-2-ethylsulfanyl-1-(5-phenylthiophen-2-yl)ethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID59953634
Molecular FormulaC34H37NO4S3
Molecular Weight619.87 g/mol
Exact Mass619.19
IUPAC Name(2S)-2-[[4-[[(1R)-2-ethylsulfanyl-1-(5-phenylthiophen-2-yl)ethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCSC[C@@H](OCc1ccc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccccc2C)c1)c1ccc(-c2ccccc2)s1
InChIInChI=1S/C34H37NO4S3/c1-4-41-22-30(32-17-16-31(42-32)25-11-6-5-7-12-25)39-21-24-14-15-27(28(20-24)26-13-9-8-10-23(26)2)33(36)35-29(34(37)38)18-19-40-3/h5-17,20,29-30H,4,18-19,21-22H2,1-3H3,(H,35,36)(H,37,38)/t29-,30+/m0/s1
InChIKeyPZQSHBSQHDDORK-XZWHSSHBSA-N
XLogP8.34
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.87
LogP ≤ 58.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[4-[[(1R)-2-ethylsulfanyl-1-(5-phenylthiophen-2-yl)ethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-[[2-ethylsulfanyl-1-(3-propan-2-ylphenyl)ethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20623342
2-[[4-[[1-(furan-2-yl)-2-phenylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014026
(2S)-2-[[4-[[(1S)-2-ethoxy-1-phenylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59953326
(2S)-2-[[4-[[(1R)-2-ethoxy-1-phenylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949023
lithium;2-[[4-[(1-cyclohexyl-3-ethylsulfanylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173281701
CID 70226529
CID 70226529
2-[[2-(2-methylphenyl)-4-[(3-methylphenyl)methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014191
lithium;hydride;2-[[2-(2-methylphenyl)-4-(phenylmethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281779
(2S)-2-[[4-[1-(3-methoxyphenyl)pentoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59948776
lithium;hydride;2-[[2-(2-methylphenyl)-4-[2-(3-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173282343
lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-[(3-methylphenyl)methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173282028
(2S)-2-[[4-[(heptan-4-ylamino)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59953522

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[(1R)-2-ethylsulfanyl-1-(5-phenylthiophen-2-yl)ethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[[(1R)-2-ethylsulfanyl-1-(5-phenylthiophen-2-yl)ethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 59953634) is (2S)-2-[[4-[[(1R)-2-ethylsulfanyl-1-(5-phenylthiophen-2-yl)ethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[(1R)-2-ethylsulfanyl-1-(5-phenylthiophen-2-yl)ethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[[(1R)-2-ethylsulfanyl-1-(5-phenylthiophen-2-yl)ethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CCSC[C@@H](OCc1ccc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccccc2C)c1)c1ccc(-c2ccccc2)s1.
What is the InChIKey of (2S)-2-[[4-[[(1R)-2-ethylsulfanyl-1-(5-phenylthiophen-2-yl)ethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is PZQSHBSQHDDORK-XZWHSSHBSA-N. The full InChI is InChI=1S/C34H37NO4S3/c1-4-41-22-30(32-17-16-31(42-32)25-11-6-5-7-12-25)39-21-24-14-15-27(28(20-24)26-13-9-8-10-23(26)2)33(36)35-29(34(37)38)18-19-40-3/h5-17,20,29-30H,4,18-19,21-22H2,1-3H3,(H,35,36)(H,37,38)/t29-,30+/m0/s1.
What are the key properties of (2S)-2-[[4-[[(1R)-2-ethylsulfanyl-1-(5-phenylthiophen-2-yl)ethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[4-[[(1R)-2-ethylsulfanyl-1-(5-phenylthiophen-2-yl)ethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 619.87 g/mol, XLogP of 8.34, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[(1R)-2-ethylsulfanyl-1-(5-phenylthiophen-2-yl)ethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 59953634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).