(2S)-N-[(2S)-3-(2-bromo-1-methylimidazol-4-yl)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide

C17H23BrN6O4 — CID 127032259

IUPAC(2S)-N-[(2S)-3-(2-bromo-1-methylimidazol-4-yl)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILESCn1cc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)nc1Br
InChIInChI=1S/C17H23BrN6O4/c1-23-8-9(20-17(23)18)7-11(22-15(27)10-4-5-13(25)21-10)16(28)24-6-2-3-12(24)14(19)26/h8,10-12H,2-7H2,1H3,(H2,19,26)(H,21,25)(H,22,27)/t10-,11-,12-/m0/s1
InChIKeyXXLSGXOKOYWUNH-SRVKXCTJSA-N
MW455.31 g/mol
LogP-1.04
Rot. Bonds6

About (2S)-N-[(2S)-3-(2-bromo-1-methylimidazol-4-yl)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide

(2S)-N-[(2S)-3-(2-bromo-1-methylimidazol-4-yl)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 127032259) has the molecular formula C17H23BrN6O4 and a molecular weight of 455.31 g/mol. Its IUPAC name is (2S)-N-[(2S)-3-(2-bromo-1-methylimidazol-4-yl)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-3-(2-bromo-1-methylimidazol-4-yl)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
PubChem CID127032259
Molecular FormulaC17H23BrN6O4
Molecular Weight455.31 g/mol
Exact Mass454.10
IUPAC Name(2S)-N-[(2S)-3-(2-bromo-1-methylimidazol-4-yl)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILESCn1cc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)nc1Br
InChIInChI=1S/C17H23BrN6O4/c1-23-8-9(20-17(23)18)7-11(22-15(27)10-4-5-13(25)21-10)16(28)24-6-2-3-12(24)14(19)26/h8,10-12H,2-7H2,1H3,(H2,19,26)(H,21,25)(H,22,27)/t10-,11-,12-/m0/s1
InChIKeyXXLSGXOKOYWUNH-SRVKXCTJSA-N
XLogP-1.04
TPSA139.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.31
LogP ≤ 5-1.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(2S)-3-(2-bromo-1-methylimidazol-4-yl)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide with MolForge

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Related Compounds

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Taltirelin
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MeTRH
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CID 44403976
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5-Oxo-L-prolyl-2-iodo-1-methyl-L-histidyl-L-prolinamide
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CID 127032878
(4R)-N-[(2S)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-methyl-2,6-dioxo-1,3-diazinane-4-carboxamide
CID 59652905
5-Oxo-L-prolyl-L-histidyl-3,3-dimethyl-L-prolinamide
CID 107823
D-Prolinamide, N-((hexahydro-1-methyl-2,6-dioxo-4-pyrimidinyl)carbonyl)-L-histidyl-, (S)-
CID 3080396

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-3-(2-bromo-1-methylimidazol-4-yl)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-3-(2-bromo-1-methylimidazol-4-yl)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide (CID 127032259) is (2S)-N-[(2S)-3-(2-bromo-1-methylimidazol-4-yl)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-3-(2-bromo-1-methylimidazol-4-yl)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-3-(2-bromo-1-methylimidazol-4-yl)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide is Cn1cc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)nc1Br.
What is the InChIKey of (2S)-N-[(2S)-3-(2-bromo-1-methylimidazol-4-yl)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is XXLSGXOKOYWUNH-SRVKXCTJSA-N. The full InChI is InChI=1S/C17H23BrN6O4/c1-23-8-9(20-17(23)18)7-11(22-15(27)10-4-5-13(25)21-10)16(28)24-6-2-3-12(24)14(19)26/h8,10-12H,2-7H2,1H3,(H2,19,26)(H,21,25)(H,22,27)/t10-,11-,12-/m0/s1.
What are the key properties of (2S)-N-[(2S)-3-(2-bromo-1-methylimidazol-4-yl)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[(2S)-3-(2-bromo-1-methylimidazol-4-yl)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 455.31 g/mol, XLogP of -1.04, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-3-(2-bromo-1-methylimidazol-4-yl)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 127032259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).