tert-butyl 4-[[(2R,3R)-2,3-bis[(4R,7S)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoate

C36H46N4O12 — CID 172551409

IUPACtert-butyl 4-[[(2R,3R)-2,3-bis[(4R,7S)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoate
SMILESCC(C)(C)OC(=O)CCCNC(=O)[C@@H]([C@H](C(=O)NCCCC(=O)OC(C)(C)C)N1C(=O)C2C(C1=O)[C@H]1C=C[C@@H]2O1)N1C(=O)C2C(C1=O)[C@H]1C=C[C@@H]2O1
InChIInChI=1S/C36H46N4O12/c1-35(2,3)51-21(41)9-7-15-37-29(43)27(39-31(45)23-17-11-12-18(49-17)24(23)32(39)46)28(30(44)38-16-8-10-22(42)52-36(4,5)6)40-33(47)25-19-13-14-20(50-19)26(25)34(40)48/h11-14,17-20,23-28H,7-10,15-16H2,1-6H3,(H,37,43)(H,38,44)/t17-,18+,19-,20+,23?,24?,25?,26?,27-,28-/m1/s1
InChIKeyDOGNTIXFQPETPU-CSHYJZOZSA-N
MW726.78 g/mol
LogP0.08
Rot. Bonds13

About tert-butyl 4-[[(2R,3R)-2,3-bis[(4R,7S)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoate

tert-butyl 4-[[(2R,3R)-2,3-bis[(4R,7S)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoate (PubChem CID 172551409) has the molecular formula C36H46N4O12 and a molecular weight of 726.78 g/mol. Its IUPAC name is tert-butyl 4-[[(2R,3R)-2,3-bis[(4R,7S)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[[(2R,3R)-2,3-bis[(4R,7S)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoate
PubChem CID172551409
Molecular FormulaC36H46N4O12
Molecular Weight726.78 g/mol
Exact Mass726.31
IUPAC Nametert-butyl 4-[[(2R,3R)-2,3-bis[(4R,7S)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoate
SMILESCC(C)(C)OC(=O)CCCNC(=O)[C@@H]([C@H](C(=O)NCCCC(=O)OC(C)(C)C)N1C(=O)C2C(C1=O)[C@H]1C=C[C@@H]2O1)N1C(=O)C2C(C1=O)[C@H]1C=C[C@@H]2O1
InChIInChI=1S/C36H46N4O12/c1-35(2,3)51-21(41)9-7-15-37-29(43)27(39-31(45)23-17-11-12-18(49-17)24(23)32(39)46)28(30(44)38-16-8-10-22(42)52-36(4,5)6)40-33(47)25-19-13-14-20(50-19)26(25)34(40)48/h11-14,17-20,23-28H,7-10,15-16H2,1-6H3,(H,37,43)(H,38,44)/t17-,18+,19-,20+,23?,24?,25?,26?,27-,28-/m1/s1
InChIKeyDOGNTIXFQPETPU-CSHYJZOZSA-N
XLogP0.08
TPSA204.02 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.78
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[(2R,3R)-2,3-bis[(4R,7S)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 102521405
tert-butyl N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethyl]carbamate
CID 126719156
tert-butyl (4S)-4-[3-[2-[2-[2-[3-[2-[2-[6-[2-[2-[3-[[(5S)-5-[4-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)butanoylamino]-6-oxo-6-[[4-oxo-4-(2-trimethylsilylethoxy)butyl]amino]hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-8,8-dimethyl-5-oxononanoate
CID 159232337
tert-butyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoate
CID 154932329
ditert-butyl pentanedioate
CID 3016405
tert-butyl 4-(morpholine-4-carbonylamino)butanoate
CID 159703563
(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl) 3-chloro-2,2-dimethylpropanoate
CID 2775071
tert-butyl 4-[(9,10-dioxoanthracene-2-carbonyl)amino]butanoate
CID 159141473
tert-butyl N-[N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethylcarbamoyl]-N'-phenylcarbamimidoyl]carbamate
CID 167233354
tert-butyl 4-(propylamino)butanoate
CID 22329227
tert-butyl 4-[(4-tert-butylphenyl)carbamothioylamino]butanoate
CID 4505984
tert-butyl 4-[3-(2,5-dioxopyrrol-1-yl)propylsulfinamoylamino]butanoate
CID 118426391

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2R,3R)-2,3-bis[(4R,7S)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoate?
The IUPAC name of tert-butyl 4-[[(2R,3R)-2,3-bis[(4R,7S)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoate (CID 172551409) is tert-butyl 4-[[(2R,3R)-2,3-bis[(4R,7S)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoate.
What is the SMILES notation for tert-butyl 4-[[(2R,3R)-2,3-bis[(4R,7S)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoate?
The canonical SMILES for tert-butyl 4-[[(2R,3R)-2,3-bis[(4R,7S)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoate is CC(C)(C)OC(=O)CCCNC(=O)[C@@H]([C@H](C(=O)NCCCC(=O)OC(C)(C)C)N1C(=O)C2C(C1=O)[C@H]1C=C[C@@H]2O1)N1C(=O)C2C(C1=O)[C@H]1C=C[C@@H]2O1.
What is the InChIKey of tert-butyl 4-[[(2R,3R)-2,3-bis[(4R,7S)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoate?
The InChIKey is DOGNTIXFQPETPU-CSHYJZOZSA-N. The full InChI is InChI=1S/C36H46N4O12/c1-35(2,3)51-21(41)9-7-15-37-29(43)27(39-31(45)23-17-11-12-18(49-17)24(23)32(39)46)28(30(44)38-16-8-10-22(42)52-36(4,5)6)40-33(47)25-19-13-14-20(50-19)26(25)34(40)48/h11-14,17-20,23-28H,7-10,15-16H2,1-6H3,(H,37,43)(H,38,44)/t17-,18+,19-,20+,23?,24?,25?,26?,27-,28-/m1/s1.
What are the key properties of tert-butyl 4-[[(2R,3R)-2,3-bis[(4R,7S)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoate?
tert-butyl 4-[[(2R,3R)-2,3-bis[(4R,7S)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoate has a molecular weight of 726.78 g/mol, XLogP of 0.08, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2R,3R)-2,3-bis[(4R,7S)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoate is sourced from PubChem (CID 172551409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).