methyl 1-[(2S)-1-[(2S)-2-[(2-formamidoacetyl)-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

C20H34N4O5 — CID 89273172

IUPACmethyl 1-[(2S)-1-[(2S)-2-[(2-formamidoacetyl)-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)[C@@H]1CCCN1C[C@H](C(C)C)N(C)C(=O)CNC=O
InChIInChI=1S/C20H34N4O5/c1-14(2)17(22(3)18(26)11-21-13-25)12-23-9-5-7-15(23)19(27)24-10-6-8-16(24)20(28)29-4/h13-17H,5-12H2,1-4H3,(H,21,25)/t15-,16?,17+/m0/s1
InChIKeyZBGZFXPUYLXJHH-RPCGPGEBSA-N
MW410.52 g/mol
LogP-0.16
Rot. Bonds9

About methyl 1-[(2S)-1-[(2S)-2-[(2-formamidoacetyl)-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

methyl 1-[(2S)-1-[(2S)-2-[(2-formamidoacetyl)-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 89273172) has the molecular formula C20H34N4O5 and a molecular weight of 410.52 g/mol. Its IUPAC name is methyl 1-[(2S)-1-[(2S)-2-[(2-formamidoacetyl)-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2S)-1-[(2S)-2-[(2-formamidoacetyl)-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
PubChem CID89273172
Molecular FormulaC20H34N4O5
Molecular Weight410.52 g/mol
Exact Mass410.25
IUPAC Namemethyl 1-[(2S)-1-[(2S)-2-[(2-formamidoacetyl)-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)[C@@H]1CCCN1C[C@H](C(C)C)N(C)C(=O)CNC=O
InChIInChI=1S/C20H34N4O5/c1-14(2)17(22(3)18(26)11-21-13-25)12-23-9-5-7-15(23)19(27)24-10-6-8-16(24)20(28)29-4/h13-17H,5-12H2,1-4H3,(H,21,25)/t15-,16?,17+/m0/s1
InChIKeyZBGZFXPUYLXJHH-RPCGPGEBSA-N
XLogP-0.16
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-1-[(2S)-1-[(2S)-2-[(2-formamidoacetyl)-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;1-methylpiperidine;2-methylpropane
CID 159047813
2-formamido-N-methyl-N-[(2S)-3-methyl-1-[(2S)-2-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-2-yl]acetamide;methyl formate;1-methylpiperidine;2-methylpropane
CID 161022777
cyclobutyl formate;2-formamido-N-methyl-N-[(2S)-3-methyl-1-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-2-yl]acetamide;1-methylpiperidine;2-methylpropane
CID 159032143
tert-butyl (2S)-1-[4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate
CID 123566388
cyclohexyl (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 59234274
benzyl (2S)-1-[(E)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate
CID 89273292
benzyl (2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate
CID 123477309
methyl 1-[1-(cyclopropanecarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 43623815
1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]piperidine-2-carboxylic acid
CID 59721808
(2R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
CID 58822430
N-[1-[[(2S)-1-[(2S)-2-(2-carbamoylpyrrolidine-1-carbonyl)pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
CID 71099024
(2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-methyl-N-propan-2-ylpyrrolidine-2-carboxamide
CID 123823684

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2S)-1-[(2S)-2-[(2-formamidoacetyl)-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[(2S)-1-[(2S)-2-[(2-formamidoacetyl)-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (CID 89273172) is methyl 1-[(2S)-1-[(2S)-2-[(2-formamidoacetyl)-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[(2S)-1-[(2S)-2-[(2-formamidoacetyl)-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[(2S)-1-[(2S)-2-[(2-formamidoacetyl)-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)[C@@H]1CCCN1C[C@H](C(C)C)N(C)C(=O)CNC=O.
What is the InChIKey of methyl 1-[(2S)-1-[(2S)-2-[(2-formamidoacetyl)-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is ZBGZFXPUYLXJHH-RPCGPGEBSA-N. The full InChI is InChI=1S/C20H34N4O5/c1-14(2)17(22(3)18(26)11-21-13-25)12-23-9-5-7-15(23)19(27)24-10-6-8-16(24)20(28)29-4/h13-17H,5-12H2,1-4H3,(H,21,25)/t15-,16?,17+/m0/s1.
What are the key properties of methyl 1-[(2S)-1-[(2S)-2-[(2-formamidoacetyl)-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
methyl 1-[(2S)-1-[(2S)-2-[(2-formamidoacetyl)-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 410.52 g/mol, XLogP of -0.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2S)-1-[(2S)-2-[(2-formamidoacetyl)-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 89273172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).