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

C27H31N3O8 — CID 118797758

IUPACmethyl (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
SMILESCOC(=O)[C@H]1CCCN1C(=O)c1cccc(NC2C(=O)C(=O)C2N[C@@H](c2ccc(C)o2)C2(C)COC2)c1O
InChIInChI=1S/C27H31N3O8/c1-14-9-10-18(38-14)24(27(2)12-37-13-27)29-20-19(22(32)23(20)33)28-16-7-4-6-15(21(16)31)25(34)30-11-5-8-17(30)26(35)36-3/h4,6-7,9-10,17,19-20,24,28-29,31H,5,8,11-13H2,1-3H3/t17-,19?,20?,24+/m1/s1
InChIKeySZZXPBFVESVAMK-MLBAQFORSA-N
MW525.56 g/mol
LogP1.74
Rot. Bonds8

About 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

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 (PubChem CID 118797758) has the molecular formula C27H31N3O8 and a molecular weight of 525.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID118797758
Molecular FormulaC27H31N3O8
Molecular Weight525.56 g/mol
Exact Mass525.21
IUPAC Namemethyl (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
SMILESCOC(=O)[C@H]1CCCN1C(=O)c1cccc(NC2C(=O)C(=O)C2N[C@@H](c2ccc(C)o2)C2(C)COC2)c1O
InChIInChI=1S/C27H31N3O8/c1-14-9-10-18(38-14)24(27(2)12-37-13-27)29-20-19(22(32)23(20)33)28-16-7-4-6-15(21(16)31)25(34)30-11-5-8-17(30)26(35)36-3/h4,6-7,9-10,17,19-20,24,28-29,31H,5,8,11-13H2,1-3H3/t17-,19?,20?,24+/m1/s1
InChIKeySZZXPBFVESVAMK-MLBAQFORSA-N
XLogP1.74
TPSA147.41 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.56
LogP ≤ 51.74
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 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 with MolForge

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Related Compounds

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
3-[[2-[[[3-(fluoromethyl)oxetan-3-yl]-(5-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 118797753
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
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
2-hydroxy-N,N-dimethyl-3-[[2-[[(5-methylfuran-2-yl)-[(2R)-oxolan-2-yl]methyl]amino]-3,4-dioxocyclobutyl]amino]benzamide
CID 129012348
methyl 1-[2-(propan-2-ylamino)benzoyl]pyrrolidine-2-carboxylate
CID 63107678
methyl 1-[2-(methylamino)benzoyl]piperidine-2-carboxylate
CID 61377854
methyl 1-(2,3-dichlorobenzoyl)pyrrolidine-2-carboxylate
CID 43410027
methyl 1-(2-methoxypyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 43423446
methyl 1-(2-chlorobenzoyl)piperidine-2-carboxylate
CID 115280036
methyl 1-(3-methyl-2-nitrobenzoyl)pyrrolidine-2-carboxylate
CID 43409915
methyl 1-(2-methyl-5-methylsulfanylbenzoyl)pyrrolidine-2-carboxylate
CID 43423145

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H]1CCCN1C(=O)c1cccc(NC2C(=O)C(=O)C2N[C@@H](c2ccc(C)o2)C2(C)COC2)c1O.
What is the InChIKey of 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?
The InChIKey is SZZXPBFVESVAMK-MLBAQFORSA-N. The full InChI is InChI=1S/C27H31N3O8/c1-14-9-10-18(38-14)24(27(2)12-37-13-27)29-20-19(22(32)23(20)33)28-16-7-4-6-15(21(16)31)25(34)30-11-5-8-17(30)26(35)36-3/h4,6-7,9-10,17,19-20,24,28-29,31H,5,8,11-13H2,1-3H3/t17-,19?,20?,24+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 525.56 g/mol, XLogP of 1.74, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118797758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).