4-O-tert-butyl 1-O-methyl (2R)-2-[[4-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]butanedioate

C46H72N4O20S4 — CID 158481198

About 4-O-tert-butyl 1-O-methyl (2R)-2-[[4-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]butanedioate

4-O-tert-butyl 1-O-methyl (2R)-2-[[4-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]butanedioate (PubChem CID 158481198) has the molecular formula C46H72N4O20S4 and a molecular weight of 1129.36 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-methyl (2R)-2-[[4-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]butanedioate.

Molecular Properties

• Compound Name: 4-O-tert-butyl 1-O-methyl (2R)-2-[[4-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]butanedioate
• PubChem CID: 158481198
• Molecular Formula: C46H72N4O20S4
• Molecular Weight: 1129.36 g/mol
• Exact Mass: 1128.36
• IUPAC Name: 4-O-tert-butyl 1-O-methyl (2R)-2-[[4-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]butanedioate
• SMILES: COC(=O)[C@H](CSC1C(=O)NC(=O)C1SC[C@H](NC(=O)OC(C)(C)C)C(=O)OC)CC(=O)OC(C)(C)C.COC(=O)[C@H](CSC1C(=O)NC(=O)C1SC[C@H](NC(=O)OC(C)(C)C)C(=O)OC)CC(=O)OC(C)(C)C
• InChI: InChI=1S/2C23H36N2O10S2/c2*1-22(2,3)34-14(26)9-12(19(29)32-7)10-36-15-16(18(28)25-17(15)27)37-11-13(20(30)33-8)24-21(31)35-23(4,5)6/h2*12-13,15-16H,9-11H2,1-8H3,(H,24,31)(H,25,27,28)/t2*12-,13-,15?,16?/m00/s1
• InChIKey: HHNQSWVJHCQERO-MZWUGTBJSA-N
• XLogP: 2.87
• TPSA: 326.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1129.36
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

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 4-O-tert-butyl 1-O-methyl (2R)-2-[[4-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]butanedioate?

The IUPAC name of 4-O-tert-butyl 1-O-methyl (2R)-2-[[4-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]butanedioate (CID 158481198) is 4-O-tert-butyl 1-O-methyl (2R)-2-[[4-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]butanedioate.

What is the SMILES notation for 4-O-tert-butyl 1-O-methyl (2R)-2-[[4-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]butanedioate?

The canonical SMILES for 4-O-tert-butyl 1-O-methyl (2R)-2-[[4-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]butanedioate is COC(=O)[C@H](CSC1C(=O)NC(=O)C1SC[C@H](NC(=O)OC(C)(C)C)C(=O)OC)CC(=O)OC(C)(C)C.COC(=O)[C@H](CSC1C(=O)NC(=O)C1SC[C@H](NC(=O)OC(C)(C)C)C(=O)OC)CC(=O)OC(C)(C)C.

What is the InChIKey of 4-O-tert-butyl 1-O-methyl (2R)-2-[[4-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]butanedioate?

The InChIKey is HHNQSWVJHCQERO-MZWUGTBJSA-N. The full InChI is InChI=1S/2C23H36N2O10S2/c2*1-22(2,3)34-14(26)9-12(19(29)32-7)10-36-15-16(18(28)25-17(15)27)37-11-13(20(30)33-8)24-21(31)35-23(4,5)6/h2*12-13,15-16H,9-11H2,1-8H3,(H,24,31)(H,25,27,28)/t2*12-,13-,15?,16?/m00/s1.

What are the key properties of 4-O-tert-butyl 1-O-methyl (2R)-2-[[4-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]butanedioate?

4-O-tert-butyl 1-O-methyl (2R)-2-[[4-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]butanedioate has a molecular weight of 1129.36 g/mol, XLogP of 2.87, 22 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-tert-butyl 1-O-methyl (2R)-2-[[4-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]butanedioate is sourced from PubChem (CID 158481198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).