methyl (2S,4R)-4-azido-1-[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoylamino]acetyl]pyrrolidine-2-carboxylate

C18H30N6O7 — CID 155613494

IUPACmethyl (2S,4R)-4-azido-1-[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoylamino]acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](N=[N+]=[N-])CN1C(=O)CNC(=O)CCOCCNC(=O)OC(C)(C)C
InChIInChI=1S/C18H30N6O7/c1-18(2,3)31-17(28)20-6-8-30-7-5-14(25)21-10-15(26)24-11-12(22-23-19)9-13(24)16(27)29-4/h12-13H,5-11H2,1-4H3,(H,20,28)(H,21,25)/t12-,13+/m1/s1
InChIKeyIKADYOFFLWVVCQ-OLZOCXBDSA-N
MW442.47 g/mol
LogP0.49
Rot. Bonds10

About methyl (2S,4R)-4-azido-1-[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoylamino]acetyl]pyrrolidine-2-carboxylate

methyl (2S,4R)-4-azido-1-[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoylamino]acetyl]pyrrolidine-2-carboxylate (PubChem CID 155613494) has the molecular formula C18H30N6O7 and a molecular weight of 442.47 g/mol. Its IUPAC name is methyl (2S,4R)-4-azido-1-[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoylamino]acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-azido-1-[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoylamino]acetyl]pyrrolidine-2-carboxylate
PubChem CID155613494
Molecular FormulaC18H30N6O7
Molecular Weight442.47 g/mol
Exact Mass442.22
IUPAC Namemethyl (2S,4R)-4-azido-1-[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoylamino]acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](N=[N+]=[N-])CN1C(=O)CNC(=O)CCOCCNC(=O)OC(C)(C)C
InChIInChI=1S/C18H30N6O7/c1-18(2,3)31-17(28)20-6-8-30-7-5-14(25)21-10-15(26)24-11-12(22-23-19)9-13(24)16(27)29-4/h12-13H,5-11H2,1-4H3,(H,20,28)(H,21,25)/t12-,13+/m1/s1
InChIKeyIKADYOFFLWVVCQ-OLZOCXBDSA-N
XLogP0.49
TPSA172.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S,4S)-4-azidopyrrolidine-1,2-dicarboxylate
CID 11219435
1-O-tert-butyl 2-O-methyl 4-azidopyrrolidine-1,2-dicarboxylate
CID 14772683
1-O-tert-butyl 2-O-methyl (2S)-4-azidopyrrolidine-1,2-dicarboxylate
CID 57298147
methyl 4-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 174279301
methyl 4-azido-1-[2-(dimethylamino)acetyl]pyrrolidine-2-carboxylate
CID 21341750
tert-butyl (2S)-4-azido-2-[(2S)-2-methoxycarbonylpyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 139261908
tert-butyl N-[2-[3-(4-azidopiperidin-1-yl)propoxy]ethyl]carbamate
CID 168832802
(2R,4S)-4-azido-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 14842622
(2R,4R)-4-azido-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 91202469
tert-butyl (2S,4R)-4-azido-2-methylpyrrolidine-1-carboxylate
CID 59556056
methyl (2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazine-2-carboxylate
CID 178014024
tert-butyl N-[2-[2-[2-[2-[3-[[1,3-bis[3-[2-(2-azidoethoxy)ethylamino]-3-oxopropoxy]-2-[[3-[2-(2-azidoethoxy)ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 164702959

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-azido-1-[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoylamino]acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-azido-1-[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoylamino]acetyl]pyrrolidine-2-carboxylate (CID 155613494) is methyl (2S,4R)-4-azido-1-[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoylamino]acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-azido-1-[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoylamino]acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-azido-1-[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoylamino]acetyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](N=[N+]=[N-])CN1C(=O)CNC(=O)CCOCCNC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S,4R)-4-azido-1-[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoylamino]acetyl]pyrrolidine-2-carboxylate?
The InChIKey is IKADYOFFLWVVCQ-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H30N6O7/c1-18(2,3)31-17(28)20-6-8-30-7-5-14(25)21-10-15(26)24-11-12(22-23-19)9-13(24)16(27)29-4/h12-13H,5-11H2,1-4H3,(H,20,28)(H,21,25)/t12-,13+/m1/s1.
What are the key properties of methyl (2S,4R)-4-azido-1-[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoylamino]acetyl]pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-azido-1-[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoylamino]acetyl]pyrrolidine-2-carboxylate has a molecular weight of 442.47 g/mol, XLogP of 0.49, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-azido-1-[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoylamino]acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 155613494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).