tert-butyl N-[3-[4-[1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]anilino]phenyl]carbamate

C29H36N6O4 — CID 175390164

About tert-butyl N-[3-[4-[1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]anilino]phenyl]carbamate

tert-butyl N-[3-[4-[1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]anilino]phenyl]carbamate (PubChem CID 175390164) has the molecular formula C29H36N6O4 and a molecular weight of 532.65 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]anilino]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[4-[1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]anilino]phenyl]carbamate
• PubChem CID: 175390164
• Molecular Formula: C29H36N6O4
• Molecular Weight: 532.65 g/mol
• Exact Mass: 532.28
• IUPAC Name: tert-butyl N-[3-[4-[1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]anilino]phenyl]carbamate
• SMILES: CC(Nc1nccc(N2C(=O)OC[C@@H]2C(C)C)n1)c1ccc(Nc2cccc(NC(=O)OC(C)(C)C)c2)cc1
• InChI: InChI=1S/C29H36N6O4/c1-18(2)24-17-38-28(37)35(24)25-14-15-30-26(34-25)31-19(3)20-10-12-21(13-11-20)32-22-8-7-9-23(16-22)33-27(36)39-29(4,5)6/h7-16,18-19,24,32H,17H2,1-6H3,(H,33,36)(H,30,31,34)/t19?,24-/m1/s1
• InChIKey: GGKUZHMCYJPNNC-JKSFWZLDSA-N
• XLogP: 6.72
• TPSA: 117.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.65
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]anilino]phenyl]carbamate?

The IUPAC name of tert-butyl N-[3-[4-[1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]anilino]phenyl]carbamate (CID 175390164) is tert-butyl N-[3-[4-[1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]anilino]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[4-[1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]anilino]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[4-[1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]anilino]phenyl]carbamate is CC(Nc1nccc(N2C(=O)OC[C@@H]2C(C)C)n1)c1ccc(Nc2cccc(NC(=O)OC(C)(C)C)c2)cc1.

What is the InChIKey of tert-butyl N-[3-[4-[1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]anilino]phenyl]carbamate?

The InChIKey is GGKUZHMCYJPNNC-JKSFWZLDSA-N. The full InChI is InChI=1S/C29H36N6O4/c1-18(2)24-17-38-28(37)35(24)25-14-15-30-26(34-25)31-19(3)20-10-12-21(13-11-20)32-22-8-7-9-23(16-22)33-27(36)39-29(4,5)6/h7-16,18-19,24,32H,17H2,1-6H3,(H,33,36)(H,30,31,34)/t19?,24-/m1/s1.

What are the key properties of tert-butyl N-[3-[4-[1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]anilino]phenyl]carbamate?

tert-butyl N-[3-[4-[1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]anilino]phenyl]carbamate has a molecular weight of 532.65 g/mol, XLogP of 6.72, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[4-[1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]anilino]phenyl]carbamate is sourced from PubChem (CID 175390164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).