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

C17H22I2N6O4 — CID 127032878

IUPAC(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(2,5-diiodo-1-methylimidazol-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILESCn1c(I)nc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c1I
InChIInChI=1S/C17H22I2N6O4/c1-24-13(18)9(23-17(24)19)7-10(22-15(28)8-4-5-12(26)21-8)16(29)25-6-2-3-11(25)14(20)27/h8,10-11H,2-7H2,1H3,(H2,20,27)(H,21,26)(H,22,28)/t8-,10-,11-/m0/s1
InChIKeyMNYJRTHLXBWSPD-LSJOCFKGSA-N
MW628.21 g/mol
LogP-0.59
Rot. Bonds6

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

(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(2,5-diiodo-1-methylimidazol-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 127032878) has the molecular formula C17H22I2N6O4 and a molecular weight of 628.21 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(2,5-diiodo-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-(2,5-diiodo-1-methylimidazol-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
PubChem CID127032878
Molecular FormulaC17H22I2N6O4
Molecular Weight628.21 g/mol
Exact Mass627.98
IUPAC Name(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(2,5-diiodo-1-methylimidazol-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILESCn1c(I)nc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c1I
InChIInChI=1S/C17H22I2N6O4/c1-24-13(18)9(23-17(24)19)7-10(22-15(28)8-4-5-12(26)21-8)16(29)25-6-2-3-11(25)14(20)27/h8,10-11H,2-7H2,1H3,(H2,20,27)(H,21,26)(H,22,28)/t8-,10-,11-/m0/s1
InChIKeyMNYJRTHLXBWSPD-LSJOCFKGSA-N
XLogP-0.59
TPSA139.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.21
LogP ≤ 5-0.59
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-(2,5-diiodo-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-(2,5-diiodo-1-methylimidazol-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide (CID 127032878) is (2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(2,5-diiodo-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-(2,5-diiodo-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-(2,5-diiodo-1-methylimidazol-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide is Cn1c(I)nc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c1I.
What is the InChIKey of (2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(2,5-diiodo-1-methylimidazol-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is MNYJRTHLXBWSPD-LSJOCFKGSA-N. The full InChI is InChI=1S/C17H22I2N6O4/c1-24-13(18)9(23-17(24)19)7-10(22-15(28)8-4-5-12(26)21-8)16(29)25-6-2-3-11(25)14(20)27/h8,10-11H,2-7H2,1H3,(H2,20,27)(H,21,26)(H,22,28)/t8-,10-,11-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(2,5-diiodo-1-methylimidazol-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(2,5-diiodo-1-methylimidazol-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 628.21 g/mol, XLogP of -0.59, 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-(2,5-diiodo-1-methylimidazol-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 127032878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).