(2R)-2-[(1R)-1-hydroxy-2-thiophen-2-ylsulfanylethyl]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide

C22H30N2O3S2 — CID 59104901

IUPAC(2R)-2-[(1R)-1-hydroxy-2-thiophen-2-ylsulfanylethyl]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
SMILESCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@@H](O)CSc1cccs1
InChIInChI=1S/C22H30N2O3S2/c1-15(2)12-17(19(25)14-29-20-10-7-11-28-20)21(26)24-18(22(27)23-3)13-16-8-5-4-6-9-16/h4-11,15,17-19,25H,12-14H2,1-3H3,(H,23,27)(H,24,26)/t17-,18+,19+/m1/s1
InChIKeyVYSZTXRLAIMHCV-QYZOEREBSA-N
MW434.63 g/mol
LogP3.34
Rot. Bonds11

About (2R)-2-[(1R)-1-hydroxy-2-thiophen-2-ylsulfanylethyl]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide

(2R)-2-[(1R)-1-hydroxy-2-thiophen-2-ylsulfanylethyl]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide (PubChem CID 59104901) has the molecular formula C22H30N2O3S2 and a molecular weight of 434.63 g/mol. Its IUPAC name is (2R)-2-[(1R)-1-hydroxy-2-thiophen-2-ylsulfanylethyl]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide.

Molecular Properties

Compound Name(2R)-2-[(1R)-1-hydroxy-2-thiophen-2-ylsulfanylethyl]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
PubChem CID59104901
Molecular FormulaC22H30N2O3S2
Molecular Weight434.63 g/mol
Exact Mass434.17
IUPAC Name(2R)-2-[(1R)-1-hydroxy-2-thiophen-2-ylsulfanylethyl]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
SMILESCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@@H](O)CSc1cccs1
InChIInChI=1S/C22H30N2O3S2/c1-15(2)12-17(19(25)14-29-20-10-7-11-28-20)21(26)24-18(22(27)23-3)13-16-8-5-4-6-9-16/h4-11,15,17-19,25H,12-14H2,1-3H3,(H,23,27)(H,24,26)/t17-,18+,19+/m1/s1
InChIKeyVYSZTXRLAIMHCV-QYZOEREBSA-N
XLogP3.34
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.63
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R)-1-hydroxy-2-thiophen-2-ylsulfanylethyl]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide?
The IUPAC name of (2R)-2-[(1R)-1-hydroxy-2-thiophen-2-ylsulfanylethyl]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide (CID 59104901) is (2R)-2-[(1R)-1-hydroxy-2-thiophen-2-ylsulfanylethyl]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide.
What is the SMILES notation for (2R)-2-[(1R)-1-hydroxy-2-thiophen-2-ylsulfanylethyl]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide?
The canonical SMILES for (2R)-2-[(1R)-1-hydroxy-2-thiophen-2-ylsulfanylethyl]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide is CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@@H](O)CSc1cccs1.
What is the InChIKey of (2R)-2-[(1R)-1-hydroxy-2-thiophen-2-ylsulfanylethyl]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide?
The InChIKey is VYSZTXRLAIMHCV-QYZOEREBSA-N. The full InChI is InChI=1S/C22H30N2O3S2/c1-15(2)12-17(19(25)14-29-20-10-7-11-28-20)21(26)24-18(22(27)23-3)13-16-8-5-4-6-9-16/h4-11,15,17-19,25H,12-14H2,1-3H3,(H,23,27)(H,24,26)/t17-,18+,19+/m1/s1.
What are the key properties of (2R)-2-[(1R)-1-hydroxy-2-thiophen-2-ylsulfanylethyl]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide?
(2R)-2-[(1R)-1-hydroxy-2-thiophen-2-ylsulfanylethyl]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide has a molecular weight of 434.63 g/mol, XLogP of 3.34, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1R)-1-hydroxy-2-thiophen-2-ylsulfanylethyl]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide is sourced from PubChem (CID 59104901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).