methyl (2R)-3-[4-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrol-3-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C22H33N3O10S2 — CID 102105722

About methyl (2R)-3-[4-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrol-3-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2R)-3-[4-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrol-3-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 102105722) has the molecular formula C22H33N3O10S2 and a molecular weight of 563.65 g/mol. Its IUPAC name is methyl (2R)-3-[4-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrol-3-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-3-[4-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrol-3-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 102105722
• Molecular Formula: C22H33N3O10S2
• Molecular Weight: 563.65 g/mol
• Exact Mass: 563.16
• IUPAC Name: methyl (2R)-3-[4-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrol-3-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: COC(=O)[C@H](CSC1=C(SC[C@H](NC(=O)OC(C)(C)C)C(=O)OC)C(=O)NC1=O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C22H33N3O10S2/c1-21(2,3)34-19(30)23-11(17(28)32-7)9-36-13-14(16(27)25-15(13)26)37-10-12(18(29)33-8)24-20(31)35-22(4,5)6/h11-12H,9-10H2,1-8H3,(H,23,30)(H,24,31)(H,25,26,27)/t11-,12-/m0/s1
• InChIKey: NUKNWGAFWGPVCM-RYUDHWBXSA-N
• XLogP: 1.45
• TPSA: 175.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.65
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[4-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrol-3-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of methyl (2R)-3-[4-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrol-3-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 102105722) is methyl (2R)-3-[4-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrol-3-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for methyl (2R)-3-[4-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrol-3-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for methyl (2R)-3-[4-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrol-3-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](CSC1=C(SC[C@H](NC(=O)OC(C)(C)C)C(=O)OC)C(=O)NC1=O)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (2R)-3-[4-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrol-3-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is NUKNWGAFWGPVCM-RYUDHWBXSA-N. The full InChI is InChI=1S/C22H33N3O10S2/c1-21(2,3)34-19(30)23-11(17(28)32-7)9-36-13-14(16(27)25-15(13)26)37-10-12(18(29)33-8)24-20(31)35-22(4,5)6/h11-12H,9-10H2,1-8H3,(H,23,30)(H,24,31)(H,25,26,27)/t11-,12-/m0/s1.

What are the key properties of methyl (2R)-3-[4-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrol-3-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

methyl (2R)-3-[4-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrol-3-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 563.65 g/mol, XLogP of 1.45, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-3-[4-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrol-3-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 102105722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).