(2R)-2-formamido-2-phenyl-N-[(1S)-1-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]ethyl]acetamide

C31H31N9O2 — CID 143630294

About (2R)-2-formamido-2-phenyl-N-[(1S)-1-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]ethyl]acetamide

(2R)-2-formamido-2-phenyl-N-[(1S)-1-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]ethyl]acetamide (PubChem CID 143630294) has the molecular formula C31H31N9O2 and a molecular weight of 561.65 g/mol. Its IUPAC name is (2R)-2-formamido-2-phenyl-N-[(1S)-1-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: (2R)-2-formamido-2-phenyl-N-[(1S)-1-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]ethyl]acetamide
• PubChem CID: 143630294
• Molecular Formula: C31H31N9O2
• Molecular Weight: 561.65 g/mol
• Exact Mass: 561.26
• IUPAC Name: (2R)-2-formamido-2-phenyl-N-[(1S)-1-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]ethyl]acetamide
• SMILES: C[C@H](NC(=O)[C@H](NC=O)c1ccccc1)c1ncc(-c2ccc(-c3ncc(-c4cnc([C@@H]5CCCN5)[nH]4)cn3)cc2)[nH]1
• InChI: InChI=1S/C31H31N9O2/c1-19(38-31(42)27(37-18-41)21-6-3-2-4-7-21)28-35-16-25(39-28)20-9-11-22(12-10-20)29-33-14-23(15-34-29)26-17-36-30(40-26)24-8-5-13-32-24/h2-4,6-7,9-12,14-19,24,27,32H,5,8,13H2,1H3,(H,35,39)(H,36,40)(H,37,41)(H,38,42)/t19-,24-,27+/m0/s1
• InChIKey: AVTVBYIHDHSBSD-KKCLFWLVSA-N
• XLogP: 4.01
• TPSA: 153.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.65
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-formamido-2-phenyl-N-[(1S)-1-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]ethyl]acetamide?

The IUPAC name of (2R)-2-formamido-2-phenyl-N-[(1S)-1-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]ethyl]acetamide (CID 143630294) is (2R)-2-formamido-2-phenyl-N-[(1S)-1-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]ethyl]acetamide.

What is the SMILES notation for (2R)-2-formamido-2-phenyl-N-[(1S)-1-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]ethyl]acetamide?

The canonical SMILES for (2R)-2-formamido-2-phenyl-N-[(1S)-1-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]ethyl]acetamide is C[C@H](NC(=O)[C@H](NC=O)c1ccccc1)c1ncc(-c2ccc(-c3ncc(-c4cnc([C@@H]5CCCN5)[nH]4)cn3)cc2)[nH]1.

What is the InChIKey of (2R)-2-formamido-2-phenyl-N-[(1S)-1-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]ethyl]acetamide?

The InChIKey is AVTVBYIHDHSBSD-KKCLFWLVSA-N. The full InChI is InChI=1S/C31H31N9O2/c1-19(38-31(42)27(37-18-41)21-6-3-2-4-7-21)28-35-16-25(39-28)20-9-11-22(12-10-20)29-33-14-23(15-34-29)26-17-36-30(40-26)24-8-5-13-32-24/h2-4,6-7,9-12,14-19,24,27,32H,5,8,13H2,1H3,(H,35,39)(H,36,40)(H,37,41)(H,38,42)/t19-,24-,27+/m0/s1.

What are the key properties of (2R)-2-formamido-2-phenyl-N-[(1S)-1-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]ethyl]acetamide?

(2R)-2-formamido-2-phenyl-N-[(1S)-1-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]ethyl]acetamide has a molecular weight of 561.65 g/mol, XLogP of 4.01, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-formamido-2-phenyl-N-[(1S)-1-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]ethyl]acetamide is sourced from PubChem (CID 143630294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).