1-methoxyethyl 4-[(2S)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propyl]imidazole-1-carboxylate

C20H28N6O7 — CID 101137541

IUPAC1-methoxyethyl 4-[(2S)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propyl]imidazole-1-carboxylate
SMILESCOC(C)OC(=O)n1cnc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c1
InChIInChI=1S/C20H28N6O7/c1-11(32-2)33-20(31)25-9-12(22-10-25)8-14(24-18(29)13-5-6-16(27)23-13)19(30)26-7-3-4-15(26)17(21)28/h9-11,13-15H,3-8H2,1-2H3,(H2,21,28)(H,23,27)(H,24,29)/t11?,13-,14-,15-/m0/s1
InChIKeyIVAOJRXIHZAOEA-JZKRNLGJSA-N
MW464.48 g/mol
LogP-1.36
Rot. Bonds8

About 1-methoxyethyl 4-[(2S)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propyl]imidazole-1-carboxylate

1-methoxyethyl 4-[(2S)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propyl]imidazole-1-carboxylate (PubChem CID 101137541) has the molecular formula C20H28N6O7 and a molecular weight of 464.48 g/mol. Its IUPAC name is 1-methoxyethyl 4-[(2S)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propyl]imidazole-1-carboxylate.

Molecular Properties

Compound Name1-methoxyethyl 4-[(2S)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propyl]imidazole-1-carboxylate
PubChem CID101137541
Molecular FormulaC20H28N6O7
Molecular Weight464.48 g/mol
Exact Mass464.20
IUPAC Name1-methoxyethyl 4-[(2S)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propyl]imidazole-1-carboxylate
SMILESCOC(C)OC(=O)n1cnc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c1
InChIInChI=1S/C20H28N6O7/c1-11(32-2)33-20(31)25-9-12(22-10-25)8-14(24-18(29)13-5-6-16(27)23-13)19(30)26-7-3-4-15(26)17(21)28/h9-11,13-15H,3-8H2,1-2H3,(H2,21,28)(H,23,27)(H,24,29)/t11?,13-,14-,15-/m0/s1
InChIKeyIVAOJRXIHZAOEA-JZKRNLGJSA-N
XLogP-1.36
TPSA174.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 5-1.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 174386227
acetic acid;(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 69031038
(2S)-N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-methyl-1-oxohexan-2-yl]-6-oxopiperidine-2-carboxamide
CID 10384280
(4S)-5-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-oxo-4-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoate
CID 7408204
N-[1-[2-amino-3-(1-methylimidazol-4-yl)propanoyl]pyrrolidine-2-carbonyl]-5-oxopyrrolidine-2-carboxamide
CID 53462756
(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(4H-imidazol-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 6453104
N-[1-(2-carbamoylpyrrolidin-1-yl)-4-(1,2-dihydroimidazol-3-yl)-1-oxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 69257405
(2S)-N-[(2S)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 13312525
(2S)-1-[(2R)-2-[[(2S)-4-oxoazetidine-2-carbonyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxamide
CID 58843276
(2R)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 129359877
(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 11902898
N-[4-amino-1-[2-[(4-methylphenyl)carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 59096165

Frequently Asked Questions

What is the IUPAC name of 1-methoxyethyl 4-[(2S)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propyl]imidazole-1-carboxylate?
The IUPAC name of 1-methoxyethyl 4-[(2S)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propyl]imidazole-1-carboxylate (CID 101137541) is 1-methoxyethyl 4-[(2S)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propyl]imidazole-1-carboxylate.
What is the SMILES notation for 1-methoxyethyl 4-[(2S)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propyl]imidazole-1-carboxylate?
The canonical SMILES for 1-methoxyethyl 4-[(2S)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propyl]imidazole-1-carboxylate is COC(C)OC(=O)n1cnc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c1.
What is the InChIKey of 1-methoxyethyl 4-[(2S)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propyl]imidazole-1-carboxylate?
The InChIKey is IVAOJRXIHZAOEA-JZKRNLGJSA-N. The full InChI is InChI=1S/C20H28N6O7/c1-11(32-2)33-20(31)25-9-12(22-10-25)8-14(24-18(29)13-5-6-16(27)23-13)19(30)26-7-3-4-15(26)17(21)28/h9-11,13-15H,3-8H2,1-2H3,(H2,21,28)(H,23,27)(H,24,29)/t11?,13-,14-,15-/m0/s1.
What are the key properties of 1-methoxyethyl 4-[(2S)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propyl]imidazole-1-carboxylate?
1-methoxyethyl 4-[(2S)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propyl]imidazole-1-carboxylate has a molecular weight of 464.48 g/mol, XLogP of -1.36, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxyethyl 4-[(2S)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propyl]imidazole-1-carboxylate is sourced from PubChem (CID 101137541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).