tert-butyl N-[(2R)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-N-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]phenyl]carbamate

C35H45N5O8 — CID 69080421

About tert-butyl N-[(2R)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-N-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]phenyl]carbamate

tert-butyl N-[(2R)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-N-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]phenyl]carbamate (PubChem CID 69080421) has the molecular formula C35H45N5O8 and a molecular weight of 663.77 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-N-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-N-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]phenyl]carbamate
• PubChem CID: 69080421
• Molecular Formula: C35H45N5O8
• Molecular Weight: 663.77 g/mol
• Exact Mass: 663.33
• IUPAC Name: tert-butyl N-[(2R)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-N-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]phenyl]carbamate
• SMILES: COc1ccc(C[C@H](C(N)=O)N(C(=O)OC(C)(C)C)c2ccc(-c3ccnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n3)cc2)cc1
• InChI: InChI=1S/C35H45N5O8/c1-33(2,3)46-30(42)39(27(28(36)41)21-22-11-17-25(45-10)18-12-22)24-15-13-23(14-16-24)26-19-20-37-29(38-26)40(31(43)47-34(4,5)6)32(44)48-35(7,8)9/h11-20,27H,21H2,1-10H3,(H2,36,41)/t27-/m1/s1
• InChIKey: IUDHDSZWKRULHM-HHHXNRCGSA-N
• XLogP: 6.67
• TPSA: 163.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.77
LogP ≤ 5	6.67
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)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-N-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]phenyl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-N-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]phenyl]carbamate (CID 69080421) is tert-butyl N-[(2R)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-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)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-N-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-N-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]phenyl]carbamate is COc1ccc(C[C@H](C(N)=O)N(C(=O)OC(C)(C)C)c2ccc(-c3ccnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n3)cc2)cc1.

What is the InChIKey of tert-butyl N-[(2R)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-N-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]phenyl]carbamate?

The InChIKey is IUDHDSZWKRULHM-HHHXNRCGSA-N. The full InChI is InChI=1S/C35H45N5O8/c1-33(2,3)46-30(42)39(27(28(36)41)21-22-11-17-25(45-10)18-12-22)24-15-13-23(14-16-24)26-19-20-37-29(38-26)40(31(43)47-34(4,5)6)32(44)48-35(7,8)9/h11-20,27H,21H2,1-10H3,(H2,36,41)/t27-/m1/s1.

What are the key properties of tert-butyl N-[(2R)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-N-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]phenyl]carbamate?

tert-butyl N-[(2R)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-N-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]phenyl]carbamate has a molecular weight of 663.77 g/mol, XLogP of 6.67, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-N-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]phenyl]carbamate is sourced from PubChem (CID 69080421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).