(2S)-2-[3-[(4-acetamidophenyl)sulfanylmethyl]-2,5-dihydroxy-4-(2-methylpropyl)pyrrol-1-yl]-N-methyl-3-phenylpropanamide

C27H33N3O4S — CID 57158044

IUPAC(2S)-2-[3-[(4-acetamidophenyl)sulfanylmethyl]-2,5-dihydroxy-4-(2-methylpropyl)pyrrol-1-yl]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@H](Cc1ccccc1)n1c(O)c(CSc2ccc(NC(C)=O)cc2)c(CC(C)C)c1O
InChIInChI=1S/C27H33N3O4S/c1-17(2)14-22-23(16-35-21-12-10-20(11-13-21)29-18(3)31)27(34)30(26(22)33)24(25(32)28-4)15-19-8-6-5-7-9-19/h5-13,17,24,33-34H,14-16H2,1-4H3,(H,28,32)(H,29,31)/t24-/m0/s1
InChIKeyMKTSOGXTKKJJIU-DEOSSOPVSA-N
MW495.65 g/mol
LogP4.88
Rot. Bonds10

About (2S)-2-[3-[(4-acetamidophenyl)sulfanylmethyl]-2,5-dihydroxy-4-(2-methylpropyl)pyrrol-1-yl]-N-methyl-3-phenylpropanamide

(2S)-2-[3-[(4-acetamidophenyl)sulfanylmethyl]-2,5-dihydroxy-4-(2-methylpropyl)pyrrol-1-yl]-N-methyl-3-phenylpropanamide (PubChem CID 57158044) has the molecular formula C27H33N3O4S and a molecular weight of 495.65 g/mol. Its IUPAC name is (2S)-2-[3-[(4-acetamidophenyl)sulfanylmethyl]-2,5-dihydroxy-4-(2-methylpropyl)pyrrol-1-yl]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[3-[(4-acetamidophenyl)sulfanylmethyl]-2,5-dihydroxy-4-(2-methylpropyl)pyrrol-1-yl]-N-methyl-3-phenylpropanamide
PubChem CID57158044
Molecular FormulaC27H33N3O4S
Molecular Weight495.65 g/mol
Exact Mass495.22
IUPAC Name(2S)-2-[3-[(4-acetamidophenyl)sulfanylmethyl]-2,5-dihydroxy-4-(2-methylpropyl)pyrrol-1-yl]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@H](Cc1ccccc1)n1c(O)c(CSc2ccc(NC(C)=O)cc2)c(CC(C)C)c1O
InChIInChI=1S/C27H33N3O4S/c1-17(2)14-22-23(16-35-21-12-10-20(11-13-21)29-18(3)31)27(34)30(26(22)33)24(25(32)28-4)15-19-8-6-5-7-9-19/h5-13,17,24,33-34H,14-16H2,1-4H3,(H,28,32)(H,29,31)/t24-/m0/s1
InChIKeyMKTSOGXTKKJJIU-DEOSSOPVSA-N
XLogP4.88
TPSA103.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 54.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[(4-acetamidophenyl)sulfanylmethyl]-2,5-dihydroxy-4-(2-methylpropyl)pyrrol-1-yl]-N-methyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[3-[(4-acetamidophenyl)sulfanylmethyl]-2,5-dihydroxy-4-(2-methylpropyl)pyrrol-1-yl]-N-methyl-3-phenylpropanamide (CID 57158044) is (2S)-2-[3-[(4-acetamidophenyl)sulfanylmethyl]-2,5-dihydroxy-4-(2-methylpropyl)pyrrol-1-yl]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[3-[(4-acetamidophenyl)sulfanylmethyl]-2,5-dihydroxy-4-(2-methylpropyl)pyrrol-1-yl]-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[3-[(4-acetamidophenyl)sulfanylmethyl]-2,5-dihydroxy-4-(2-methylpropyl)pyrrol-1-yl]-N-methyl-3-phenylpropanamide is CNC(=O)[C@H](Cc1ccccc1)n1c(O)c(CSc2ccc(NC(C)=O)cc2)c(CC(C)C)c1O.
What is the InChIKey of (2S)-2-[3-[(4-acetamidophenyl)sulfanylmethyl]-2,5-dihydroxy-4-(2-methylpropyl)pyrrol-1-yl]-N-methyl-3-phenylpropanamide?
The InChIKey is MKTSOGXTKKJJIU-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H33N3O4S/c1-17(2)14-22-23(16-35-21-12-10-20(11-13-21)29-18(3)31)27(34)30(26(22)33)24(25(32)28-4)15-19-8-6-5-7-9-19/h5-13,17,24,33-34H,14-16H2,1-4H3,(H,28,32)(H,29,31)/t24-/m0/s1.
What are the key properties of (2S)-2-[3-[(4-acetamidophenyl)sulfanylmethyl]-2,5-dihydroxy-4-(2-methylpropyl)pyrrol-1-yl]-N-methyl-3-phenylpropanamide?
(2S)-2-[3-[(4-acetamidophenyl)sulfanylmethyl]-2,5-dihydroxy-4-(2-methylpropyl)pyrrol-1-yl]-N-methyl-3-phenylpropanamide has a molecular weight of 495.65 g/mol, XLogP of 4.88, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[(4-acetamidophenyl)sulfanylmethyl]-2,5-dihydroxy-4-(2-methylpropyl)pyrrol-1-yl]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 57158044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).