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

C29H41N5O5S — CID 70587204

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

(2S)-3-(4-hydroxyphenyl)-2-(methylamino)-N-[(2R)-1-[[2-[methyl-[(2S)-1-(3-methylsulfanylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide (PubChem CID 70587204) has the molecular formula C29H41N5O5S and a molecular weight of 571.74 g/mol. Its IUPAC name is (2S)-3-(4-hydroxyphenyl)-2-(methylamino)-N-[(2R)-1-[[2-[methyl-[(2S)-1-(3-methylsulfanylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-3-(4-hydroxyphenyl)-2-(methylamino)-N-[(2R)-1-[[2-[methyl-[(2S)-1-(3-methylsulfanylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide
• PubChem CID: 70587204
• Molecular Formula: C29H41N5O5S
• Molecular Weight: 571.74 g/mol
• Exact Mass: 571.28
• IUPAC Name: (2S)-3-(4-hydroxyphenyl)-2-(methylamino)-N-[(2R)-1-[[2-[methyl-[(2S)-1-(3-methylsulfanylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide
• SMILES: CN[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCCSC
• InChI: InChI=1S/C29H41N5O5S/c1-20(33-28(38)24(30-2)17-22-11-13-23(35)14-12-22)27(37)32-19-26(36)34(3)25(18-21-9-6-5-7-10-21)29(39)31-15-8-16-40-4/h5-7,9-14,20,24-25,30,35H,8,15-19H2,1-4H3,(H,31,39)(H,32,37)(H,33,38)/t20-,24+,25+/m1/s1
• InChIKey: UHLQUDHWGFUKGL-YNJKOYDBSA-N
• XLogP: 1.08
• TPSA: 139.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.74
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-(methylamino)-N-[(2R)-1-[[2-[methyl-[(2S)-1-(3-methylsulfanylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide (CID 70587204) is (2S)-3-(4-hydroxyphenyl)-2-(methylamino)-N-[(2R)-1-[[2-[methyl-[(2S)-1-(3-methylsulfanylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide.

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

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

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

The InChIKey is UHLQUDHWGFUKGL-YNJKOYDBSA-N. The full InChI is InChI=1S/C29H41N5O5S/c1-20(33-28(38)24(30-2)17-22-11-13-23(35)14-12-22)27(37)32-19-26(36)34(3)25(18-21-9-6-5-7-10-21)29(39)31-15-8-16-40-4/h5-7,9-14,20,24-25,30,35H,8,15-19H2,1-4H3,(H,31,39)(H,32,37)(H,33,38)/t20-,24+,25+/m1/s1.

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

(2S)-3-(4-hydroxyphenyl)-2-(methylamino)-N-[(2R)-1-[[2-[methyl-[(2S)-1-(3-methylsulfanylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide has a molecular weight of 571.74 g/mol, XLogP of 1.08, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(4-hydroxyphenyl)-2-(methylamino)-N-[(2R)-1-[[2-[methyl-[(2S)-1-(3-methylsulfanylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide is sourced from PubChem (CID 70587204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).