N-[(2S)-1-[(4R)-2-carbamoyl-4-(2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide

C30H31N7O4 — CID 143080169

About N-[(2S)-1-[(4R)-2-carbamoyl-4-(2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide

N-[(2S)-1-[(4R)-2-carbamoyl-4-(2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide (PubChem CID 143080169) has the molecular formula C30H31N7O4 and a molecular weight of 553.62 g/mol. Its IUPAC name is N-[(2S)-1-[(4R)-2-carbamoyl-4-(2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(4R)-2-carbamoyl-4-(2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide
• PubChem CID: 143080169
• Molecular Formula: C30H31N7O4
• Molecular Weight: 553.62 g/mol
• Exact Mass: 553.24
• IUPAC Name: N-[(2S)-1-[(4R)-2-carbamoyl-4-(2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide
• SMILES: CC(C)(C)[C@H](NC(=O)c1cnccn1)C(=O)N1C[C@H](Oc2nc(-c3ccccc3)nc3ccccc23)CC1C(N)=O
• InChI: InChI=1S/C30H31N7O4/c1-30(2,3)24(35-27(39)22-16-32-13-14-33-22)29(40)37-17-19(15-23(37)25(31)38)41-28-20-11-7-8-12-21(20)34-26(36-28)18-9-5-4-6-10-18/h4-14,16,19,23-24H,15,17H2,1-3H3,(H2,31,38)(H,35,39)/t19-,23?,24-/m1/s1
• InChIKey: PQPJFDKZEDHKMW-PAOFMCMWSA-N
• XLogP: 2.77
• TPSA: 153.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.62
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(4R)-2-carbamoyl-4-(2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide?

The IUPAC name of N-[(2S)-1-[(4R)-2-carbamoyl-4-(2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide (CID 143080169) is N-[(2S)-1-[(4R)-2-carbamoyl-4-(2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[(4R)-2-carbamoyl-4-(2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[(4R)-2-carbamoyl-4-(2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide is CC(C)(C)[C@H](NC(=O)c1cnccn1)C(=O)N1C[C@H](Oc2nc(-c3ccccc3)nc3ccccc23)CC1C(N)=O.

What is the InChIKey of N-[(2S)-1-[(4R)-2-carbamoyl-4-(2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide?

The InChIKey is PQPJFDKZEDHKMW-PAOFMCMWSA-N. The full InChI is InChI=1S/C30H31N7O4/c1-30(2,3)24(35-27(39)22-16-32-13-14-33-22)29(40)37-17-19(15-23(37)25(31)38)41-28-20-11-7-8-12-21(20)34-26(36-28)18-9-5-4-6-10-18/h4-14,16,19,23-24H,15,17H2,1-3H3,(H2,31,38)(H,35,39)/t19-,23?,24-/m1/s1.

What are the key properties of N-[(2S)-1-[(4R)-2-carbamoyl-4-(2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide?

N-[(2S)-1-[(4R)-2-carbamoyl-4-(2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide has a molecular weight of 553.62 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(4R)-2-carbamoyl-4-(2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 143080169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).