tert-butyl 4-[[2,3-dihydro-1-benzofuran-5-carbonyl-[2-[[(2S)-2-hydroxycyclopentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate

C34H47N5O7 — CID 58702351

About tert-butyl 4-[[2,3-dihydro-1-benzofuran-5-carbonyl-[2-[[(2S)-2-hydroxycyclopentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[2,3-dihydro-1-benzofuran-5-carbonyl-[2-[[(2S)-2-hydroxycyclopentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 58702351) has the molecular formula C34H47N5O7 and a molecular weight of 637.78 g/mol. Its IUPAC name is tert-butyl 4-[[2,3-dihydro-1-benzofuran-5-carbonyl-[2-[[(2S)-2-hydroxycyclopentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[2,3-dihydro-1-benzofuran-5-carbonyl-[2-[[(2S)-2-hydroxycyclopentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
• PubChem CID: 58702351
• Molecular Formula: C34H47N5O7
• Molecular Weight: 637.78 g/mol
• Exact Mass: 637.35
• IUPAC Name: tert-butyl 4-[[2,3-dihydro-1-benzofuran-5-carbonyl-[2-[[(2S)-2-hydroxycyclopentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(CN(C(=O)c2ccc3c(c2)CCO3)c2ccnc(N(C(=O)OC(C)(C)C)C3CCC[C@@H]3O)n2)CC1
• InChI: InChI=1S/C34H47N5O7/c1-33(2,3)45-31(42)37-17-13-22(14-18-37)21-38(29(41)24-10-11-27-23(20-24)15-19-44-27)28-12-16-35-30(36-28)39(25-8-7-9-26(25)40)32(43)46-34(4,5)6/h10-12,16,20,22,25-26,40H,7-9,13-15,17-19,21H2,1-6H3/t25?,26-/m0/s1
• InChIKey: WACVKOVRTJZJDJ-AMVUTOCUSA-N
• XLogP: 5.36
• TPSA: 134.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.78
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2,3-dihydro-1-benzofuran-5-carbonyl-[2-[[(2S)-2-hydroxycyclopentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[2,3-dihydro-1-benzofuran-5-carbonyl-[2-[[(2S)-2-hydroxycyclopentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate (CID 58702351) is tert-butyl 4-[[2,3-dihydro-1-benzofuran-5-carbonyl-[2-[[(2S)-2-hydroxycyclopentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[2,3-dihydro-1-benzofuran-5-carbonyl-[2-[[(2S)-2-hydroxycyclopentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[2,3-dihydro-1-benzofuran-5-carbonyl-[2-[[(2S)-2-hydroxycyclopentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN(C(=O)c2ccc3c(c2)CCO3)c2ccnc(N(C(=O)OC(C)(C)C)C3CCC[C@@H]3O)n2)CC1.

What is the InChIKey of tert-butyl 4-[[2,3-dihydro-1-benzofuran-5-carbonyl-[2-[[(2S)-2-hydroxycyclopentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?

The InChIKey is WACVKOVRTJZJDJ-AMVUTOCUSA-N. The full InChI is InChI=1S/C34H47N5O7/c1-33(2,3)45-31(42)37-17-13-22(14-18-37)21-38(29(41)24-10-11-27-23(20-24)15-19-44-27)28-12-16-35-30(36-28)39(25-8-7-9-26(25)40)32(43)46-34(4,5)6/h10-12,16,20,22,25-26,40H,7-9,13-15,17-19,21H2,1-6H3/t25?,26-/m0/s1.

What are the key properties of tert-butyl 4-[[2,3-dihydro-1-benzofuran-5-carbonyl-[2-[[(2S)-2-hydroxycyclopentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?

tert-butyl 4-[[2,3-dihydro-1-benzofuran-5-carbonyl-[2-[[(2S)-2-hydroxycyclopentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 637.78 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[2,3-dihydro-1-benzofuran-5-carbonyl-[2-[[(2S)-2-hydroxycyclopentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 58702351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).