methyl (3S,4S)-3-hydroxy-4-[[2-[[(2R,3R)-3-hydroxy-2-[(4-methoxybenzoyl)amino]butanoyl]amino]acetyl]amino]-5-(4-hydroxyphenyl)pentanoate

C26H33N3O9 — CID 24936114

About methyl (3S,4S)-3-hydroxy-4-[[2-[[(2R,3R)-3-hydroxy-2-[(4-methoxybenzoyl)amino]butanoyl]amino]acetyl]amino]-5-(4-hydroxyphenyl)pentanoate

methyl (3S,4S)-3-hydroxy-4-[[2-[[(2R,3R)-3-hydroxy-2-[(4-methoxybenzoyl)amino]butanoyl]amino]acetyl]amino]-5-(4-hydroxyphenyl)pentanoate (PubChem CID 24936114) has the molecular formula C26H33N3O9 and a molecular weight of 531.56 g/mol. Its IUPAC name is methyl (3S,4S)-3-hydroxy-4-[[2-[[(2R,3R)-3-hydroxy-2-[(4-methoxybenzoyl)amino]butanoyl]amino]acetyl]amino]-5-(4-hydroxyphenyl)pentanoate.

Molecular Properties

• Compound Name: methyl (3S,4S)-3-hydroxy-4-[[2-[[(2R,3R)-3-hydroxy-2-[(4-methoxybenzoyl)amino]butanoyl]amino]acetyl]amino]-5-(4-hydroxyphenyl)pentanoate
• PubChem CID: 24936114
• Molecular Formula: C26H33N3O9
• Molecular Weight: 531.56 g/mol
• Exact Mass: 531.22
• IUPAC Name: methyl (3S,4S)-3-hydroxy-4-[[2-[[(2R,3R)-3-hydroxy-2-[(4-methoxybenzoyl)amino]butanoyl]amino]acetyl]amino]-5-(4-hydroxyphenyl)pentanoate
• SMILES: COC(=O)C[C@H](O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](NC(=O)c1ccc(OC)cc1)[C@@H](C)O
• InChI: InChI=1S/C26H33N3O9/c1-15(30)24(29-25(35)17-6-10-19(37-2)11-7-17)26(36)27-14-22(33)28-20(21(32)13-23(34)38-3)12-16-4-8-18(31)9-5-16/h4-11,15,20-21,24,30-32H,12-14H2,1-3H3,(H,27,36)(H,28,33)(H,29,35)/t15-,20+,21+,24-/m1/s1
• InChIKey: ZMONQYLFROSDFP-VEYHEZRMSA-N
• XLogP: -0.35
• TPSA: 183.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.56
LogP ≤ 5	-0.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-3-hydroxy-4-[[2-[[(2R,3R)-3-hydroxy-2-[(4-methoxybenzoyl)amino]butanoyl]amino]acetyl]amino]-5-(4-hydroxyphenyl)pentanoate?

The IUPAC name of methyl (3S,4S)-3-hydroxy-4-[[2-[[(2R,3R)-3-hydroxy-2-[(4-methoxybenzoyl)amino]butanoyl]amino]acetyl]amino]-5-(4-hydroxyphenyl)pentanoate (CID 24936114) is methyl (3S,4S)-3-hydroxy-4-[[2-[[(2R,3R)-3-hydroxy-2-[(4-methoxybenzoyl)amino]butanoyl]amino]acetyl]amino]-5-(4-hydroxyphenyl)pentanoate.

What is the SMILES notation for methyl (3S,4S)-3-hydroxy-4-[[2-[[(2R,3R)-3-hydroxy-2-[(4-methoxybenzoyl)amino]butanoyl]amino]acetyl]amino]-5-(4-hydroxyphenyl)pentanoate?

The canonical SMILES for methyl (3S,4S)-3-hydroxy-4-[[2-[[(2R,3R)-3-hydroxy-2-[(4-methoxybenzoyl)amino]butanoyl]amino]acetyl]amino]-5-(4-hydroxyphenyl)pentanoate is COC(=O)C[C@H](O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](NC(=O)c1ccc(OC)cc1)[C@@H](C)O.

What is the InChIKey of methyl (3S,4S)-3-hydroxy-4-[[2-[[(2R,3R)-3-hydroxy-2-[(4-methoxybenzoyl)amino]butanoyl]amino]acetyl]amino]-5-(4-hydroxyphenyl)pentanoate?

The InChIKey is ZMONQYLFROSDFP-VEYHEZRMSA-N. The full InChI is InChI=1S/C26H33N3O9/c1-15(30)24(29-25(35)17-6-10-19(37-2)11-7-17)26(36)27-14-22(33)28-20(21(32)13-23(34)38-3)12-16-4-8-18(31)9-5-16/h4-11,15,20-21,24,30-32H,12-14H2,1-3H3,(H,27,36)(H,28,33)(H,29,35)/t15-,20+,21+,24-/m1/s1.

What are the key properties of methyl (3S,4S)-3-hydroxy-4-[[2-[[(2R,3R)-3-hydroxy-2-[(4-methoxybenzoyl)amino]butanoyl]amino]acetyl]amino]-5-(4-hydroxyphenyl)pentanoate?

methyl (3S,4S)-3-hydroxy-4-[[2-[[(2R,3R)-3-hydroxy-2-[(4-methoxybenzoyl)amino]butanoyl]amino]acetyl]amino]-5-(4-hydroxyphenyl)pentanoate has a molecular weight of 531.56 g/mol, XLogP of -0.35, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,4S)-3-hydroxy-4-[[2-[[(2R,3R)-3-hydroxy-2-[(4-methoxybenzoyl)amino]butanoyl]amino]acetyl]amino]-5-(4-hydroxyphenyl)pentanoate is sourced from PubChem (CID 24936114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).