tert-butyl N-[(2R)-2-amino-3-phenylpropanoyl]-N-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]phenyl]carbamate

C34H43N5O7 — CID 69081061

About tert-butyl N-[(2R)-2-amino-3-phenylpropanoyl]-N-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]phenyl]carbamate

tert-butyl N-[(2R)-2-amino-3-phenylpropanoyl]-N-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]phenyl]carbamate (PubChem CID 69081061) has the molecular formula C34H43N5O7 and a molecular weight of 633.75 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-amino-3-phenylpropanoyl]-N-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-2-amino-3-phenylpropanoyl]-N-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]phenyl]carbamate
• PubChem CID: 69081061
• Molecular Formula: C34H43N5O7
• Molecular Weight: 633.75 g/mol
• Exact Mass: 633.32
• IUPAC Name: tert-butyl N-[(2R)-2-amino-3-phenylpropanoyl]-N-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]phenyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(C(=O)[C@H](N)Cc1ccccc1)c1ccc(-c2ccnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n2)cc1
• InChI: InChI=1S/C34H43N5O7/c1-32(2,3)44-29(41)38(27(40)25(35)21-22-13-11-10-12-14-22)24-17-15-23(16-18-24)26-19-20-36-28(37-26)39(30(42)45-33(4,5)6)31(43)46-34(7,8)9/h10-20,25H,21,35H2,1-9H3/t25-/m1/s1
• InChIKey: WJWRVXVTSCSKMS-RUZDIDTESA-N
• XLogP: 6.66
• TPSA: 154.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.75
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-2-amino-3-phenylpropanoyl]-N-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]phenyl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-2-amino-3-phenylpropanoyl]-N-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]phenyl]carbamate (CID 69081061) is tert-butyl N-[(2R)-2-amino-3-phenylpropanoyl]-N-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-2-amino-3-phenylpropanoyl]-N-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-2-amino-3-phenylpropanoyl]-N-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]phenyl]carbamate is CC(C)(C)OC(=O)N(C(=O)[C@H](N)Cc1ccccc1)c1ccc(-c2ccnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n2)cc1.

What is the InChIKey of tert-butyl N-[(2R)-2-amino-3-phenylpropanoyl]-N-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]phenyl]carbamate?

The InChIKey is WJWRVXVTSCSKMS-RUZDIDTESA-N. The full InChI is InChI=1S/C34H43N5O7/c1-32(2,3)44-29(41)38(27(40)25(35)21-22-13-11-10-12-14-22)24-17-15-23(16-18-24)26-19-20-36-28(37-26)39(30(42)45-33(4,5)6)31(43)46-34(7,8)9/h10-20,25H,21,35H2,1-9H3/t25-/m1/s1.

What are the key properties of tert-butyl N-[(2R)-2-amino-3-phenylpropanoyl]-N-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]phenyl]carbamate?

tert-butyl N-[(2R)-2-amino-3-phenylpropanoyl]-N-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]phenyl]carbamate has a molecular weight of 633.75 g/mol, XLogP of 6.66, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-2-amino-3-phenylpropanoyl]-N-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]phenyl]carbamate is sourced from PubChem (CID 69081061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).