tert-butyl (2R)-1-[2-hydroxy-3-[[2-[[(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]benzoyl]pyrrolidine-2-carboxylate

C30H37N3O8 — CID 118797757

IUPACtert-butyl (2R)-1-[2-hydroxy-3-[[2-[[(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]benzoyl]pyrrolidine-2-carboxylate
SMILESCc1ccc(C(NC2C(=O)C(=O)C2Nc2cccc(C(=O)N3CCC[C@@H]3C(=O)OC(C)(C)C)c2O)C2(C)COC2)o1
InChIInChI=1S/C30H37N3O8/c1-16-11-12-20(40-16)26(30(5)14-39-15-30)32-22-21(24(35)25(22)36)31-18-9-6-8-17(23(18)34)27(37)33-13-7-10-19(33)28(38)41-29(2,3)4/h6,8-9,11-12,19,21-22,26,31-32,34H,7,10,13-15H2,1-5H3/t19-,21?,22?,26?/m1/s1
InChIKeyVUFPYNOUPOQISO-LBZDYYAASA-N
MW567.64 g/mol
LogP2.91
Rot. Bonds8

About tert-butyl (2R)-1-[2-hydroxy-3-[[2-[[(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]benzoyl]pyrrolidine-2-carboxylate

tert-butyl (2R)-1-[2-hydroxy-3-[[2-[[(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]benzoyl]pyrrolidine-2-carboxylate (PubChem CID 118797757) has the molecular formula C30H37N3O8 and a molecular weight of 567.64 g/mol. Its IUPAC name is tert-butyl (2R)-1-[2-hydroxy-3-[[2-[[(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]benzoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-1-[2-hydroxy-3-[[2-[[(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]benzoyl]pyrrolidine-2-carboxylate
PubChem CID118797757
Molecular FormulaC30H37N3O8
Molecular Weight567.64 g/mol
Exact Mass567.26
IUPAC Nametert-butyl (2R)-1-[2-hydroxy-3-[[2-[[(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]benzoyl]pyrrolidine-2-carboxylate
SMILESCc1ccc(C(NC2C(=O)C(=O)C2Nc2cccc(C(=O)N3CCC[C@@H]3C(=O)OC(C)(C)C)c2O)C2(C)COC2)o1
InChIInChI=1S/C30H37N3O8/c1-16-11-12-20(40-16)26(30(5)14-39-15-30)32-22-21(24(35)25(22)36)31-18-9-6-8-17(23(18)34)27(37)33-13-7-10-19(33)28(38)41-29(2,3)4/h6,8-9,11-12,19,21-22,26,31-32,34H,7,10,13-15H2,1-5H3/t19-,21?,22?,26?/m1/s1
InChIKeyVUFPYNOUPOQISO-LBZDYYAASA-N
XLogP2.91
TPSA147.41 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.64
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze tert-butyl (2R)-1-[2-hydroxy-3-[[2-[[(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]benzoyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

methyl (2R)-1-[2-hydroxy-3-[[2-[[(R)-(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]benzoyl]pyrrolidine-2-carboxylate
CID 118797758
3-[[2-[[[3-(fluoromethyl)oxetan-3-yl]-(5-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 118797753
6-chloro-2-hydroxy-N,N-dimethyl-3-[[2-[[(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]benzenesulfonamide
CID 118797767
methyl (2S)-1-[2-hydroxy-3-[[2-[[(5-methylfuran-2-yl)-(thiolan-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzoyl]pyrrolidine-2-carboxylate
CID 71526068
tert-butyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
CID 80998275
2-hydroxy-N,N-dimethyl-3-[[2-[[(5-methylfuran-2-yl)-[(2R)-oxolan-2-yl]methyl]amino]-3,4-dioxocyclobutyl]amino]benzamide
CID 129012348
tert-butyl (2R)-1-benzoylpyrrolidine-2-carboxylate
CID 81002194
tert-butyl (2S)-1-benzoylpyrrolidine-2-carboxylate
CID 81004052
tert-butyl (2R)-1-(3-hydroxybenzoyl)pyrrolidine-2-carboxylate
CID 115535883
tert-butyl (2R)-1-(4-hydroxybenzoyl)pyrrolidine-2-carboxylate
CID 115535890
tert-butyl (2R)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 81002523
tert-butyl (2S)-1-(5-methylthiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 81004290

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-1-[2-hydroxy-3-[[2-[[(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]benzoyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2R)-1-[2-hydroxy-3-[[2-[[(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]benzoyl]pyrrolidine-2-carboxylate (CID 118797757) is tert-butyl (2R)-1-[2-hydroxy-3-[[2-[[(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]benzoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R)-1-[2-hydroxy-3-[[2-[[(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]benzoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R)-1-[2-hydroxy-3-[[2-[[(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]benzoyl]pyrrolidine-2-carboxylate is Cc1ccc(C(NC2C(=O)C(=O)C2Nc2cccc(C(=O)N3CCC[C@@H]3C(=O)OC(C)(C)C)c2O)C2(C)COC2)o1.
What is the InChIKey of tert-butyl (2R)-1-[2-hydroxy-3-[[2-[[(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]benzoyl]pyrrolidine-2-carboxylate?
The InChIKey is VUFPYNOUPOQISO-LBZDYYAASA-N. The full InChI is InChI=1S/C30H37N3O8/c1-16-11-12-20(40-16)26(30(5)14-39-15-30)32-22-21(24(35)25(22)36)31-18-9-6-8-17(23(18)34)27(37)33-13-7-10-19(33)28(38)41-29(2,3)4/h6,8-9,11-12,19,21-22,26,31-32,34H,7,10,13-15H2,1-5H3/t19-,21?,22?,26?/m1/s1.
What are the key properties of tert-butyl (2R)-1-[2-hydroxy-3-[[2-[[(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]benzoyl]pyrrolidine-2-carboxylate?
tert-butyl (2R)-1-[2-hydroxy-3-[[2-[[(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]benzoyl]pyrrolidine-2-carboxylate has a molecular weight of 567.64 g/mol, XLogP of 2.91, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-1-[2-hydroxy-3-[[2-[[(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]benzoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 118797757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).