methyl (3S)-1-[(2S)-3-(3-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[2-(3-methyl-2,5-dioxopyrrol-1-yl)acetyl]amino]butanoyl]amino]propanoyl]diazinane-3-carboxylate

C27H35N5O8 — CID 154954503

About methyl (3S)-1-[(2S)-3-(3-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[2-(3-methyl-2,5-dioxopyrrol-1-yl)acetyl]amino]butanoyl]amino]propanoyl]diazinane-3-carboxylate

methyl (3S)-1-[(2S)-3-(3-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[2-(3-methyl-2,5-dioxopyrrol-1-yl)acetyl]amino]butanoyl]amino]propanoyl]diazinane-3-carboxylate (PubChem CID 154954503) has the molecular formula C27H35N5O8 and a molecular weight of 557.60 g/mol. Its IUPAC name is methyl (3S)-1-[(2S)-3-(3-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[2-(3-methyl-2,5-dioxopyrrol-1-yl)acetyl]amino]butanoyl]amino]propanoyl]diazinane-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3S)-1-[(2S)-3-(3-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[2-(3-methyl-2,5-dioxopyrrol-1-yl)acetyl]amino]butanoyl]amino]propanoyl]diazinane-3-carboxylate
• PubChem CID: 154954503
• Molecular Formula: C27H35N5O8
• Molecular Weight: 557.60 g/mol
• Exact Mass: 557.25
• IUPAC Name: methyl (3S)-1-[(2S)-3-(3-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[2-(3-methyl-2,5-dioxopyrrol-1-yl)acetyl]amino]butanoyl]amino]propanoyl]diazinane-3-carboxylate
• SMILES: COC(=O)[C@@H]1CCCN(C(=O)[C@H](Cc2cccc(O)c2)NC(=O)[C@@H](NC(=O)CN2C(=O)C=C(C)C2=O)C(C)C)N1
• InChI: InChI=1S/C27H35N5O8/c1-15(2)23(29-21(34)14-31-22(35)11-16(3)25(31)37)24(36)28-20(13-17-7-5-8-18(33)12-17)26(38)32-10-6-9-19(30-32)27(39)40-4/h5,7-8,11-12,15,19-20,23,30,33H,6,9-10,13-14H2,1-4H3,(H,28,36)(H,29,34)/t19-,20-,23-/m0/s1
• InChIKey: NTBYKPALEYXFAS-JTAQYXEDSA-N
• XLogP: -0.46
• TPSA: 174.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.60
LogP ≤ 5	-0.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-[(2S)-3-(3-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[2-(3-methyl-2,5-dioxopyrrol-1-yl)acetyl]amino]butanoyl]amino]propanoyl]diazinane-3-carboxylate?

The IUPAC name of methyl (3S)-1-[(2S)-3-(3-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[2-(3-methyl-2,5-dioxopyrrol-1-yl)acetyl]amino]butanoyl]amino]propanoyl]diazinane-3-carboxylate (CID 154954503) is methyl (3S)-1-[(2S)-3-(3-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[2-(3-methyl-2,5-dioxopyrrol-1-yl)acetyl]amino]butanoyl]amino]propanoyl]diazinane-3-carboxylate.

What is the SMILES notation for methyl (3S)-1-[(2S)-3-(3-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[2-(3-methyl-2,5-dioxopyrrol-1-yl)acetyl]amino]butanoyl]amino]propanoyl]diazinane-3-carboxylate?

The canonical SMILES for methyl (3S)-1-[(2S)-3-(3-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[2-(3-methyl-2,5-dioxopyrrol-1-yl)acetyl]amino]butanoyl]amino]propanoyl]diazinane-3-carboxylate is COC(=O)[C@@H]1CCCN(C(=O)[C@H](Cc2cccc(O)c2)NC(=O)[C@@H](NC(=O)CN2C(=O)C=C(C)C2=O)C(C)C)N1.

What is the InChIKey of methyl (3S)-1-[(2S)-3-(3-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[2-(3-methyl-2,5-dioxopyrrol-1-yl)acetyl]amino]butanoyl]amino]propanoyl]diazinane-3-carboxylate?

The InChIKey is NTBYKPALEYXFAS-JTAQYXEDSA-N. The full InChI is InChI=1S/C27H35N5O8/c1-15(2)23(29-21(34)14-31-22(35)11-16(3)25(31)37)24(36)28-20(13-17-7-5-8-18(33)12-17)26(38)32-10-6-9-19(30-32)27(39)40-4/h5,7-8,11-12,15,19-20,23,30,33H,6,9-10,13-14H2,1-4H3,(H,28,36)(H,29,34)/t19-,20-,23-/m0/s1.

What are the key properties of methyl (3S)-1-[(2S)-3-(3-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[2-(3-methyl-2,5-dioxopyrrol-1-yl)acetyl]amino]butanoyl]amino]propanoyl]diazinane-3-carboxylate?

methyl (3S)-1-[(2S)-3-(3-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[2-(3-methyl-2,5-dioxopyrrol-1-yl)acetyl]amino]butanoyl]amino]propanoyl]diazinane-3-carboxylate has a molecular weight of 557.60 g/mol, XLogP of -0.46, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-1-[(2S)-3-(3-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[2-(3-methyl-2,5-dioxopyrrol-1-yl)acetyl]amino]butanoyl]amino]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 154954503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).