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

C17H23IN6O4 — CID 127032563

IUPAC(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(2-iodo-1-methylimidazol-4-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)nc1I
InChIInChI=1S/C17H23IN6O4/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
InChIKeyOFYWNYOFFZRGTD-SRVKXCTJSA-N
MW502.31 g/mol
LogP-1.19
Rot. Bonds6

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

(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(2-iodo-1-methylimidazol-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 127032563) has the molecular formula C17H23IN6O4 and a molecular weight of 502.31 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(2-iodo-1-methylimidazol-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(2-iodo-1-methylimidazol-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
PubChem CID127032563
Molecular FormulaC17H23IN6O4
Molecular Weight502.31 g/mol
Exact Mass502.08
IUPAC Name(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(2-iodo-1-methylimidazol-4-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)nc1I
InChIInChI=1S/C17H23IN6O4/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
InChIKeyOFYWNYOFFZRGTD-SRVKXCTJSA-N
XLogP-1.19
TPSA139.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.31
LogP ≤ 5-1.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(2-iodo-1-methylimidazol-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(2-iodo-1-methylimidazol-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide (CID 127032563) is (2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(2-iodo-1-methylimidazol-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(2-iodo-1-methylimidazol-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(2-iodo-1-methylimidazol-4-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)nc1I.
What is the InChIKey of (2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(2-iodo-1-methylimidazol-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is OFYWNYOFFZRGTD-SRVKXCTJSA-N. The full InChI is InChI=1S/C17H23IN6O4/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)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(2-iodo-1-methylimidazol-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(2-iodo-1-methylimidazol-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 502.31 g/mol, XLogP of -1.19, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(2-iodo-1-methylimidazol-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 127032563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).