2-hydroxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-3-(thiophen-2-ylsulfanylmethyl)butanediamide

C23H31N3O4S2 — CID 68666781

IUPAC2-hydroxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-3-(thiophen-2-ylsulfanylmethyl)butanediamide
SMILESCNC(=O)[C@H](Cc1ccccc1)NC(=O)C(O)(CC(C)C)C(CSc1cccs1)C(N)=O
InChIInChI=1S/C23H31N3O4S2/c1-15(2)13-23(30,17(20(24)27)14-32-19-10-7-11-31-19)22(29)26-18(21(28)25-3)12-16-8-5-4-6-9-16/h4-11,15,17-18,30H,12-14H2,1-3H3,(H2,24,27)(H,25,28)(H,26,29)/t17?,18-,23?/m0/s1
InChIKeyUVYFAKHABSTSGV-OTQYULQBSA-N
MW477.65 g/mol
LogP2.19
Rot. Bonds12

About 2-hydroxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-3-(thiophen-2-ylsulfanylmethyl)butanediamide

2-hydroxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-3-(thiophen-2-ylsulfanylmethyl)butanediamide (PubChem CID 68666781) has the molecular formula C23H31N3O4S2 and a molecular weight of 477.65 g/mol. Its IUPAC name is 2-hydroxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-3-(thiophen-2-ylsulfanylmethyl)butanediamide.

Molecular Properties

Compound Name2-hydroxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-3-(thiophen-2-ylsulfanylmethyl)butanediamide
PubChem CID68666781
Molecular FormulaC23H31N3O4S2
Molecular Weight477.65 g/mol
Exact Mass477.18
IUPAC Name2-hydroxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-3-(thiophen-2-ylsulfanylmethyl)butanediamide
SMILESCNC(=O)[C@H](Cc1ccccc1)NC(=O)C(O)(CC(C)C)C(CSc1cccs1)C(N)=O
InChIInChI=1S/C23H31N3O4S2/c1-15(2)13-23(30,17(20(24)27)14-32-19-10-7-11-31-19)22(29)26-18(21(28)25-3)12-16-8-5-4-6-9-16/h4-11,15,17-18,30H,12-14H2,1-3H3,(H2,24,27)(H,25,28)(H,26,29)/t17?,18-,23?/m0/s1
InChIKeyUVYFAKHABSTSGV-OTQYULQBSA-N
XLogP2.19
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-hydroxy-N'-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-2-(2-thiophen-2-ylsulfanylethyl)propanediamide
CID 21026565
(2R)-2-[(1R)-1-hydroxy-2-thiophen-2-ylsulfanylethyl]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 59104901
2-amino-4-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 21262270
(2S)-2-amino-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 18394511
(2R)-2-amino-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 11059230
(2S,3S)-N',2-dihydroxy-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-methyl-2-(2-methylpropyl)butanediamide
CID 59873538
2-methylpropyl N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 142588377
(2R)-2-amino-3-methyl-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 11003677
(2R)-2-[(2-aminoacetyl)amino]-N-methyl-3-phenylpropanamide
CID 11142613
(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-methylsulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanamide
CID 71359451
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 100988168
(2R)-4-methyl-2-[[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]amino]pentanoic acid
CID 119364594

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-3-(thiophen-2-ylsulfanylmethyl)butanediamide?
The IUPAC name of 2-hydroxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-3-(thiophen-2-ylsulfanylmethyl)butanediamide (CID 68666781) is 2-hydroxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-3-(thiophen-2-ylsulfanylmethyl)butanediamide.
What is the SMILES notation for 2-hydroxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-3-(thiophen-2-ylsulfanylmethyl)butanediamide?
The canonical SMILES for 2-hydroxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-3-(thiophen-2-ylsulfanylmethyl)butanediamide is CNC(=O)[C@H](Cc1ccccc1)NC(=O)C(O)(CC(C)C)C(CSc1cccs1)C(N)=O.
What is the InChIKey of 2-hydroxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-3-(thiophen-2-ylsulfanylmethyl)butanediamide?
The InChIKey is UVYFAKHABSTSGV-OTQYULQBSA-N. The full InChI is InChI=1S/C23H31N3O4S2/c1-15(2)13-23(30,17(20(24)27)14-32-19-10-7-11-31-19)22(29)26-18(21(28)25-3)12-16-8-5-4-6-9-16/h4-11,15,17-18,30H,12-14H2,1-3H3,(H2,24,27)(H,25,28)(H,26,29)/t17?,18-,23?/m0/s1.
What are the key properties of 2-hydroxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-3-(thiophen-2-ylsulfanylmethyl)butanediamide?
2-hydroxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-3-(thiophen-2-ylsulfanylmethyl)butanediamide has a molecular weight of 477.65 g/mol, XLogP of 2.19, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-3-(thiophen-2-ylsulfanylmethyl)butanediamide is sourced from PubChem (CID 68666781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).