tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[methyl-[(3-methyl-4-oxoquinazolin-2-yl)methyl]carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate

C34H38ClN5O5 — CID 122674365

About tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[methyl-[(3-methyl-4-oxoquinazolin-2-yl)methyl]carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate

tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[methyl-[(3-methyl-4-oxoquinazolin-2-yl)methyl]carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate (PubChem CID 122674365) has the molecular formula C34H38ClN5O5 and a molecular weight of 632.16 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[methyl-[(3-methyl-4-oxoquinazolin-2-yl)methyl]carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[methyl-[(3-methyl-4-oxoquinazolin-2-yl)methyl]carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 122674365
• Molecular Formula: C34H38ClN5O5
• Molecular Weight: 632.16 g/mol
• Exact Mass: 631.26
• IUPAC Name: tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[methyl-[(3-methyl-4-oxoquinazolin-2-yl)methyl]carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
• SMILES: CN(Cc1nc2ccccc2c(=O)n1C)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccc(Cl)nc3)N2C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C34H38ClN5O5/c1-34(2,3)45-33(44)40-24(15-16-27(40)30(41)23-14-17-28(35)36-19-23)18-21-10-12-22(13-11-21)31(42)38(4)20-29-37-26-9-7-6-8-25(26)32(43)39(29)5/h6-14,17,19,24,27,30,41H,15-16,18,20H2,1-5H3/t24-,27+,30+/m0/s1
• InChIKey: UANVBANQZDTSHY-FHFHAPQWSA-N
• XLogP: 5.30
• TPSA: 117.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.16
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[methyl-[(3-methyl-4-oxoquinazolin-2-yl)methyl]carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[methyl-[(3-methyl-4-oxoquinazolin-2-yl)methyl]carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate (CID 122674365) is tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[methyl-[(3-methyl-4-oxoquinazolin-2-yl)methyl]carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[methyl-[(3-methyl-4-oxoquinazolin-2-yl)methyl]carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[methyl-[(3-methyl-4-oxoquinazolin-2-yl)methyl]carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate is CN(Cc1nc2ccccc2c(=O)n1C)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccc(Cl)nc3)N2C(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[methyl-[(3-methyl-4-oxoquinazolin-2-yl)methyl]carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?

The InChIKey is UANVBANQZDTSHY-FHFHAPQWSA-N. The full InChI is InChI=1S/C34H38ClN5O5/c1-34(2,3)45-33(44)40-24(15-16-27(40)30(41)23-14-17-28(35)36-19-23)18-21-10-12-22(13-11-21)31(42)38(4)20-29-37-26-9-7-6-8-25(26)32(43)39(29)5/h6-14,17,19,24,27,30,41H,15-16,18,20H2,1-5H3/t24-,27+,30+/m0/s1.

What are the key properties of tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[methyl-[(3-methyl-4-oxoquinazolin-2-yl)methyl]carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?

tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[methyl-[(3-methyl-4-oxoquinazolin-2-yl)methyl]carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 632.16 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[methyl-[(3-methyl-4-oxoquinazolin-2-yl)methyl]carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 122674365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).