(2S)-N-[1-[4-(4-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-(4-iodoimidazol-1-yl)-3-methylbutanoyl]pyrrolidine-2-carboxamide

C26H29ClIN5O3 — CID 170955810

About (2S)-N-[1-[4-(4-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-(4-iodoimidazol-1-yl)-3-methylbutanoyl]pyrrolidine-2-carboxamide

(2S)-N-[1-[4-(4-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-(4-iodoimidazol-1-yl)-3-methylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 170955810) has the molecular formula C26H29ClIN5O3 and a molecular weight of 621.91 g/mol. Its IUPAC name is (2S)-N-[1-[4-(4-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-(4-iodoimidazol-1-yl)-3-methylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[1-[4-(4-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-(4-iodoimidazol-1-yl)-3-methylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 170955810
• Molecular Formula: C26H29ClIN5O3
• Molecular Weight: 621.91 g/mol
• Exact Mass: 621.10
• IUPAC Name: (2S)-N-[1-[4-(4-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-(4-iodoimidazol-1-yl)-3-methylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)NC(CO)c1ccc(-c2cnccc2Cl)cc1)n1cnc(I)c1
• InChI: InChI=1S/C26H29ClIN5O3/c1-16(2)24(32-13-23(28)30-15-32)26(36)33-11-3-4-22(33)25(35)31-21(14-34)18-7-5-17(6-8-18)19-12-29-10-9-20(19)27/h5-10,12-13,15-16,21-22,24,34H,3-4,11,14H2,1-2H3,(H,31,35)/t21?,22-,24-/m0/s1
• InChIKey: ICYPARGFVYZCOE-OVOHSDETSA-N
• XLogP: 4.24
• TPSA: 100.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.91
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[4-(4-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-(4-iodoimidazol-1-yl)-3-methylbutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[1-[4-(4-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-(4-iodoimidazol-1-yl)-3-methylbutanoyl]pyrrolidine-2-carboxamide (CID 170955810) is (2S)-N-[1-[4-(4-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-(4-iodoimidazol-1-yl)-3-methylbutanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[1-[4-(4-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-(4-iodoimidazol-1-yl)-3-methylbutanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[1-[4-(4-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-(4-iodoimidazol-1-yl)-3-methylbutanoyl]pyrrolidine-2-carboxamide is CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)NC(CO)c1ccc(-c2cnccc2Cl)cc1)n1cnc(I)c1.

What is the InChIKey of (2S)-N-[1-[4-(4-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-(4-iodoimidazol-1-yl)-3-methylbutanoyl]pyrrolidine-2-carboxamide?

The InChIKey is ICYPARGFVYZCOE-OVOHSDETSA-N. The full InChI is InChI=1S/C26H29ClIN5O3/c1-16(2)24(32-13-23(28)30-15-32)26(36)33-11-3-4-22(33)25(35)31-21(14-34)18-7-5-17(6-8-18)19-12-29-10-9-20(19)27/h5-10,12-13,15-16,21-22,24,34H,3-4,11,14H2,1-2H3,(H,31,35)/t21?,22-,24-/m0/s1.

What are the key properties of (2S)-N-[1-[4-(4-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-(4-iodoimidazol-1-yl)-3-methylbutanoyl]pyrrolidine-2-carboxamide?

(2S)-N-[1-[4-(4-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-(4-iodoimidazol-1-yl)-3-methylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 621.91 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[1-[4-(4-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-(4-iodoimidazol-1-yl)-3-methylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170955810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).