N-(2-hydroxy-5-methylsulfanylpent-1-en-3-yl)-2-[[2-[[2-[[3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanamide

C29H39N5O6S — CID 21033110

About N-(2-hydroxy-5-methylsulfanylpent-1-en-3-yl)-2-[[2-[[2-[[3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanamide

N-(2-hydroxy-5-methylsulfanylpent-1-en-3-yl)-2-[[2-[[2-[[3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanamide (PubChem CID 21033110) has the molecular formula C29H39N5O6S and a molecular weight of 585.73 g/mol. Its IUPAC name is N-(2-hydroxy-5-methylsulfanylpent-1-en-3-yl)-2-[[2-[[2-[[3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-(2-hydroxy-5-methylsulfanylpent-1-en-3-yl)-2-[[2-[[2-[[3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanamide
• PubChem CID: 21033110
• Molecular Formula: C29H39N5O6S
• Molecular Weight: 585.73 g/mol
• Exact Mass: 585.26
• IUPAC Name: N-(2-hydroxy-5-methylsulfanylpent-1-en-3-yl)-2-[[2-[[2-[[3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanamide
• SMILES: C=C(O)C(CCSC)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC
• InChI: InChI=1S/C29H39N5O6S/c1-19(35)23(13-14-41-3)34-29(40)25(16-20-7-5-4-6-8-20)33-27(38)18-31-26(37)17-32-28(39)24(30-2)15-21-9-11-22(36)12-10-21/h4-12,23-25,30,35-36H,1,13-18H2,2-3H3,(H,31,37)(H,32,39)(H,33,38)(H,34,40)
• InChIKey: GPBZUENLDVACSM-UHFFFAOYSA-N
• XLogP: 0.79
• TPSA: 168.89 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.73
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-5-methylsulfanylpent-1-en-3-yl)-2-[[2-[[2-[[3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanamide?

The IUPAC name of N-(2-hydroxy-5-methylsulfanylpent-1-en-3-yl)-2-[[2-[[2-[[3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanamide (CID 21033110) is N-(2-hydroxy-5-methylsulfanylpent-1-en-3-yl)-2-[[2-[[2-[[3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for N-(2-hydroxy-5-methylsulfanylpent-1-en-3-yl)-2-[[2-[[2-[[3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for N-(2-hydroxy-5-methylsulfanylpent-1-en-3-yl)-2-[[2-[[2-[[3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanamide is C=C(O)C(CCSC)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC.

What is the InChIKey of N-(2-hydroxy-5-methylsulfanylpent-1-en-3-yl)-2-[[2-[[2-[[3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanamide?

The InChIKey is GPBZUENLDVACSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O6S/c1-19(35)23(13-14-41-3)34-29(40)25(16-20-7-5-4-6-8-20)33-27(38)18-31-26(37)17-32-28(39)24(30-2)15-21-9-11-22(36)12-10-21/h4-12,23-25,30,35-36H,1,13-18H2,2-3H3,(H,31,37)(H,32,39)(H,33,38)(H,34,40).

What are the key properties of N-(2-hydroxy-5-methylsulfanylpent-1-en-3-yl)-2-[[2-[[2-[[3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanamide?

N-(2-hydroxy-5-methylsulfanylpent-1-en-3-yl)-2-[[2-[[2-[[3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanamide has a molecular weight of 585.73 g/mol, XLogP of 0.79, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-hydroxy-5-methylsulfanylpent-1-en-3-yl)-2-[[2-[[2-[[3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 21033110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).