(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[methyl-[(2S)-1-[methyl(3-methylsulfinylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide

C29H41N5O6S — CID 22810691

About (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[methyl-[(2S)-1-[methyl(3-methylsulfinylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide

(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[methyl-[(2S)-1-[methyl(3-methylsulfinylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide (PubChem CID 22810691) has the molecular formula C29H41N5O6S and a molecular weight of 587.74 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[methyl-[(2S)-1-[methyl(3-methylsulfinylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[methyl-[(2S)-1-[methyl(3-methylsulfinylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide
• PubChem CID: 22810691
• Molecular Formula: C29H41N5O6S
• Molecular Weight: 587.74 g/mol
• Exact Mass: 587.28
• IUPAC Name: (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[methyl-[(2S)-1-[methyl(3-methylsulfinylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide
• SMILES: C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)CCCS(C)=O
• InChI: InChI=1S/C29H41N5O6S/c1-20(32-28(38)24(30)17-22-11-13-23(35)14-12-22)27(37)31-19-26(36)34(3)25(18-21-9-6-5-7-10-21)29(39)33(2)15-8-16-41(4)40/h5-7,9-14,20,24-25,35H,8,15-19,30H2,1-4H3,(H,31,37)(H,32,38)/t20-,24+,25+,41?/m1/s1
• InChIKey: MKXNWNCYYRVAAZ-TWKSCJMESA-N
• XLogP: 0.18
• TPSA: 162.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.74
LogP ≤ 5	0.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[methyl-[(2S)-1-[methyl(3-methylsulfinylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide?

The IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[methyl-[(2S)-1-[methyl(3-methylsulfinylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide (CID 22810691) is (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[methyl-[(2S)-1-[methyl(3-methylsulfinylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide.

What is the SMILES notation for (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[methyl-[(2S)-1-[methyl(3-methylsulfinylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide?

The canonical SMILES for (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[methyl-[(2S)-1-[methyl(3-methylsulfinylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide is C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)CCCS(C)=O.

What is the InChIKey of (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[methyl-[(2S)-1-[methyl(3-methylsulfinylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide?

The InChIKey is MKXNWNCYYRVAAZ-TWKSCJMESA-N. The full InChI is InChI=1S/C29H41N5O6S/c1-20(32-28(38)24(30)17-22-11-13-23(35)14-12-22)27(37)31-19-26(36)34(3)25(18-21-9-6-5-7-10-21)29(39)33(2)15-8-16-41(4)40/h5-7,9-14,20,24-25,35H,8,15-19,30H2,1-4H3,(H,31,37)(H,32,38)/t20-,24+,25+,41?/m1/s1.

What are the key properties of (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[methyl-[(2S)-1-[methyl(3-methylsulfinylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide?

(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[methyl-[(2S)-1-[methyl(3-methylsulfinylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide has a molecular weight of 587.74 g/mol, XLogP of 0.18, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[methyl-[(2S)-1-[methyl(3-methylsulfinylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide is sourced from PubChem (CID 22810691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).