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

C18H25IN6O4 — CID 127032875

IUPAC(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1-ethyl-2-iodoimidazol-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILESCCn1cc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)nc1I
InChIInChI=1S/C18H25IN6O4/c1-2-24-9-10(21-18(24)19)8-12(23-16(28)11-5-6-14(26)22-11)17(29)25-7-3-4-13(25)15(20)27/h9,11-13H,2-8H2,1H3,(H2,20,27)(H,22,26)(H,23,28)/t11-,12-,13-/m0/s1
InChIKeyFEYNLKPAUFBURK-AVGNSLFASA-N
MW516.34 g/mol
LogP-0.71
Rot. Bonds7

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

(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1-ethyl-2-iodoimidazol-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 127032875) has the molecular formula C18H25IN6O4 and a molecular weight of 516.34 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1-ethyl-2-iodoimidazol-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1-ethyl-2-iodoimidazol-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
PubChem CID127032875
Molecular FormulaC18H25IN6O4
Molecular Weight516.34 g/mol
Exact Mass516.10
IUPAC Name(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1-ethyl-2-iodoimidazol-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILESCCn1cc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)nc1I
InChIInChI=1S/C18H25IN6O4/c1-2-24-9-10(21-18(24)19)8-12(23-16(28)11-5-6-14(26)22-11)17(29)25-7-3-4-13(25)15(20)27/h9,11-13H,2-8H2,1H3,(H2,20,27)(H,22,26)(H,23,28)/t11-,12-,13-/m0/s1
InChIKeyFEYNLKPAUFBURK-AVGNSLFASA-N
XLogP-0.71
TPSA139.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.34
LogP ≤ 5-0.71
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-(1-ethyl-2-iodoimidazol-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1-ethyl-2-iodoimidazol-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide (CID 127032875) is (2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1-ethyl-2-iodoimidazol-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-(1-ethyl-2-iodoimidazol-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1-ethyl-2-iodoimidazol-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide is CCn1cc(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-(1-ethyl-2-iodoimidazol-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is FEYNLKPAUFBURK-AVGNSLFASA-N. The full InChI is InChI=1S/C18H25IN6O4/c1-2-24-9-10(21-18(24)19)8-12(23-16(28)11-5-6-14(26)22-11)17(29)25-7-3-4-13(25)15(20)27/h9,11-13H,2-8H2,1H3,(H2,20,27)(H,22,26)(H,23,28)/t11-,12-,13-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1-ethyl-2-iodoimidazol-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1-ethyl-2-iodoimidazol-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 516.34 g/mol, XLogP of -0.71, 7 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-(1-ethyl-2-iodoimidazol-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 127032875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).