4-O-tert-butyl 1-O-methyl (2R)-2-[[(3R,4R)-4-[(2R)-2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfanyl-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]butanedioate;4-O-tert-butyl 1-O-methyl (2R)-2-[[(3S,4R)-4-[(2R)-2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfanyl-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]butanedioate

C48H74N2O20S4 — CID 159665573

IUPAC4-O-tert-butyl 1-O-methyl (2R)-2-[[(3R,4R)-4-[(2R)-2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfanyl-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]butanedioate;4-O-tert-butyl 1-O-methyl (2R)-2-[[(3S,4R)-4-[(2R)-2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfanyl-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]butanedioate
SMILESCOC(=O)[C@H](CS[C@@H]1C(=O)NC(=O)[C@@H]1SC[C@H](CC(=O)OC(C)(C)C)C(=O)OC)CC(=O)OC(C)(C)C.COC(=O)[C@H](CS[C@@H]1C(=O)NC(=O)[C@H]1SC[C@H](CC(=O)OC(C)(C)C)C(=O)OC)CC(=O)OC(C)(C)C
InChIInChI=1S/2C24H37NO10S2/c2*1-23(2,3)34-15(26)9-13(21(30)32-7)11-36-17-18(20(29)25-19(17)28)37-12-14(22(31)33-8)10-16(27)35-24(4,5)6/h2*13-14,17-18H,9-12H2,1-8H3,(H,25,28,29)/t13-,14-,17-,18+;13-,14-,17-,18-/m00/s1
InChIKeyMTIYPUVUARGQFJ-RONWDDJESA-N
MW1127.38 g/mol
LogP3.78
Rot. Bonds24

About 4-O-tert-butyl 1-O-methyl (2R)-2-[[(3R,4R)-4-[(2R)-2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfanyl-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]butanedioate;4-O-tert-butyl 1-O-methyl (2R)-2-[[(3S,4R)-4-[(2R)-2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfanyl-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]butanedioate

4-O-tert-butyl 1-O-methyl (2R)-2-[[(3R,4R)-4-[(2R)-2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfanyl-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]butanedioate;4-O-tert-butyl 1-O-methyl (2R)-2-[[(3S,4R)-4-[(2R)-2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfanyl-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]butanedioate (PubChem CID 159665573) has the molecular formula C48H74N2O20S4 and a molecular weight of 1127.38 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-methyl (2R)-2-[[(3R,4R)-4-[(2R)-2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfanyl-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]butanedioate;4-O-tert-butyl 1-O-methyl (2R)-2-[[(3S,4R)-4-[(2R)-2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfanyl-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]butanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-methyl (2R)-2-[[(3R,4R)-4-[(2R)-2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfanyl-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]butanedioate;4-O-tert-butyl 1-O-methyl (2R)-2-[[(3S,4R)-4-[(2R)-2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfanyl-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]butanedioate
PubChem CID159665573
Molecular FormulaC48H74N2O20S4
Molecular Weight1127.38 g/mol
Exact Mass1126.37
IUPAC Name4-O-tert-butyl 1-O-methyl (2R)-2-[[(3R,4R)-4-[(2R)-2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfanyl-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]butanedioate;4-O-tert-butyl 1-O-methyl (2R)-2-[[(3S,4R)-4-[(2R)-2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfanyl-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]butanedioate
SMILESCOC(=O)[C@H](CS[C@@H]1C(=O)NC(=O)[C@@H]1SC[C@H](CC(=O)OC(C)(C)C)C(=O)OC)CC(=O)OC(C)(C)C.COC(=O)[C@H](CS[C@@H]1C(=O)NC(=O)[C@H]1SC[C@H](CC(=O)OC(C)(C)C)C(=O)OC)CC(=O)OC(C)(C)C
InChIInChI=1S/2C24H37NO10S2/c2*1-23(2,3)34-15(26)9-13(21(30)32-7)11-36-17-18(20(29)25-19(17)28)37-12-14(22(31)33-8)10-16(27)35-24(4,5)6/h2*13-14,17-18H,9-12H2,1-8H3,(H,25,28,29)/t13-,14-,17-,18+;13-,14-,17-,18-/m00/s1
InChIKeyMTIYPUVUARGQFJ-RONWDDJESA-N
XLogP3.78
TPSA302.74 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds24
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001127.38
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 4-O-tert-butyl 1-O-methyl (2R)-2-[[(3R,4R)-4-[(2R)-2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfanyl-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]butanedioate;4-O-tert-butyl 1-O-methyl (2R)-2-[[(3S,4R)-4-[(2R)-2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfanyl-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]butanedioate with MolForge

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Launch Full Analysis

Related Compounds

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
4-methoxycarbonyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
CID 86594384
4-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)butanedioate
CID 57301748
[1-methoxy-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]phosphanium
CID 123691775
4-O-tert-butyl 1-O-methyl 2-[(2-phenylphenyl)methyl]butanedioate
CID 67208834
1-O-benzyl 4-O-tert-butyl 2-O-methyl (2R)-butane-1,2,4-tricarboxylate
CID 157475891
1-O,3-O-ditert-butyl 2-O-methyl (1S,2R)-1-aminopropane-1,2,3-tricarboxylate
CID 10757845
tert-butyl 3,3-diaminopropanoate
CID 57031897
4-O-tert-butyl 1-O-methyl 2-(3-fluorohept-6-enyl)butanedioate
CID 59148038
2-(2-ethoxy-2-oxoethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 87734415
tert-butyl (3R)-3-(methoxymethyl)-4-oxopentanoate
CID 162016837
ditert-butyl (2S)-2-benzylbutanedioate
CID 148503318

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-methyl (2R)-2-[[(3R,4R)-4-[(2R)-2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfanyl-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]butanedioate;4-O-tert-butyl 1-O-methyl (2R)-2-[[(3S,4R)-4-[(2R)-2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfanyl-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]butanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-methyl (2R)-2-[[(3R,4R)-4-[(2R)-2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfanyl-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]butanedioate;4-O-tert-butyl 1-O-methyl (2R)-2-[[(3S,4R)-4-[(2R)-2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfanyl-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]butanedioate (CID 159665573) is 4-O-tert-butyl 1-O-methyl (2R)-2-[[(3R,4R)-4-[(2R)-2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfanyl-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]butanedioate;4-O-tert-butyl 1-O-methyl (2R)-2-[[(3S,4R)-4-[(2R)-2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfanyl-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]butanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-methyl (2R)-2-[[(3R,4R)-4-[(2R)-2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfanyl-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]butanedioate;4-O-tert-butyl 1-O-methyl (2R)-2-[[(3S,4R)-4-[(2R)-2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfanyl-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]butanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-methyl (2R)-2-[[(3R,4R)-4-[(2R)-2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfanyl-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]butanedioate;4-O-tert-butyl 1-O-methyl (2R)-2-[[(3S,4R)-4-[(2R)-2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfanyl-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]butanedioate is COC(=O)[C@H](CS[C@@H]1C(=O)NC(=O)[C@@H]1SC[C@H](CC(=O)OC(C)(C)C)C(=O)OC)CC(=O)OC(C)(C)C.COC(=O)[C@H](CS[C@@H]1C(=O)NC(=O)[C@H]1SC[C@H](CC(=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-[[(3R,4R)-4-[(2R)-2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfanyl-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]butanedioate;4-O-tert-butyl 1-O-methyl (2R)-2-[[(3S,4R)-4-[(2R)-2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfanyl-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]butanedioate?
The InChIKey is MTIYPUVUARGQFJ-RONWDDJESA-N. The full InChI is InChI=1S/2C24H37NO10S2/c2*1-23(2,3)34-15(26)9-13(21(30)32-7)11-36-17-18(20(29)25-19(17)28)37-12-14(22(31)33-8)10-16(27)35-24(4,5)6/h2*13-14,17-18H,9-12H2,1-8H3,(H,25,28,29)/t13-,14-,17-,18+;13-,14-,17-,18-/m00/s1.
What are the key properties of 4-O-tert-butyl 1-O-methyl (2R)-2-[[(3R,4R)-4-[(2R)-2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfanyl-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]butanedioate;4-O-tert-butyl 1-O-methyl (2R)-2-[[(3S,4R)-4-[(2R)-2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfanyl-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]butanedioate?
4-O-tert-butyl 1-O-methyl (2R)-2-[[(3R,4R)-4-[(2R)-2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfanyl-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]butanedioate;4-O-tert-butyl 1-O-methyl (2R)-2-[[(3S,4R)-4-[(2R)-2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfanyl-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]butanedioate has a molecular weight of 1127.38 g/mol, XLogP of 3.78, 24 rotatable bonds, 2 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-[[(3R,4R)-4-[(2R)-2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfanyl-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]butanedioate;4-O-tert-butyl 1-O-methyl (2R)-2-[[(3S,4R)-4-[(2R)-2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfanyl-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]butanedioate is sourced from PubChem (CID 159665573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).