(2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-(dimethyl-λ3-iodanyl)-N-[1-(methylamino)-1,2-dioxoheptan-3-yl]pyrrolidine-2-carboxamide

C23H41IN4O4 — CID 143352465

About (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-(dimethyl-λ3-iodanyl)-N-[1-(methylamino)-1,2-dioxoheptan-3-yl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-(dimethyl-λ3-iodanyl)-N-[1-(methylamino)-1,2-dioxoheptan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 143352465) has the molecular formula C23H41IN4O4 and a molecular weight of 564.51 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-(dimethyl-λ3-iodanyl)-N-[1-(methylamino)-1,2-dioxoheptan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-(dimethyl-λ3-iodanyl)-N-[1-(methylamino)-1,2-dioxoheptan-3-yl]pyrrolidine-2-carboxamide
• PubChem CID: 143352465
• Molecular Formula: C23H41IN4O4
• Molecular Weight: 564.51 g/mol
• Exact Mass: 564.22
• IUPAC Name: (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-(dimethyl-λ3-iodanyl)-N-[1-(methylamino)-1,2-dioxoheptan-3-yl]pyrrolidine-2-carboxamide
• SMILES: CCCCC(NC(=O)[C@@H]1C[C@@H](I(C)C)CN1C(=O)[C@@H](N)C1CCCCC1)C(=O)C(=O)NC
• InChI: InChI=1S/C23H41IN4O4/c1-5-6-12-17(20(29)22(31)26-4)27-21(30)18-13-16(24(2)3)14-28(18)23(32)19(25)15-10-8-7-9-11-15/h15-19H,5-14,25H2,1-4H3,(H,26,31)(H,27,30)/t16-,17?,18+,19+/m1/s1
• InChIKey: SNTQCGWXPLPGHT-DXPBQALJSA-N
• XLogP: 1.62
• TPSA: 121.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.51
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-(dimethyl-λ3-iodanyl)-N-[1-(methylamino)-1,2-dioxoheptan-3-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-(dimethyl-λ3-iodanyl)-N-[1-(methylamino)-1,2-dioxoheptan-3-yl]pyrrolidine-2-carboxamide (CID 143352465) is (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-(dimethyl-λ3-iodanyl)-N-[1-(methylamino)-1,2-dioxoheptan-3-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-(dimethyl-λ3-iodanyl)-N-[1-(methylamino)-1,2-dioxoheptan-3-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-(dimethyl-λ3-iodanyl)-N-[1-(methylamino)-1,2-dioxoheptan-3-yl]pyrrolidine-2-carboxamide is CCCCC(NC(=O)[C@@H]1C[C@@H](I(C)C)CN1C(=O)[C@@H](N)C1CCCCC1)C(=O)C(=O)NC.

What is the InChIKey of (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-(dimethyl-λ3-iodanyl)-N-[1-(methylamino)-1,2-dioxoheptan-3-yl]pyrrolidine-2-carboxamide?

The InChIKey is SNTQCGWXPLPGHT-DXPBQALJSA-N. The full InChI is InChI=1S/C23H41IN4O4/c1-5-6-12-17(20(29)22(31)26-4)27-21(30)18-13-16(24(2)3)14-28(18)23(32)19(25)15-10-8-7-9-11-15/h15-19H,5-14,25H2,1-4H3,(H,26,31)(H,27,30)/t16-,17?,18+,19+/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-(dimethyl-λ3-iodanyl)-N-[1-(methylamino)-1,2-dioxoheptan-3-yl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-(dimethyl-λ3-iodanyl)-N-[1-(methylamino)-1,2-dioxoheptan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 564.51 g/mol, XLogP of 1.62, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-(dimethyl-λ3-iodanyl)-N-[1-(methylamino)-1,2-dioxoheptan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143352465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).