4-O-tert-butyl 2-O-ethyl 3-amino-1-[(2-chloro-5-fluorophenyl)methyl]-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-2,4-dicarboxylate

C29H40ClFN4O6 — CID 58103615

IUPAC4-O-tert-butyl 2-O-ethyl 3-amino-1-[(2-chloro-5-fluorophenyl)methyl]-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(N)c(C(=O)OC(C)(C)C)c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)n1Cc1cc(F)ccc1Cl
InChIInChI=1S/C29H40ClFN4O6/c1-8-39-26(37)23-22(32)21(25(36)40-28(2,3)4)24(35(23)15-17-14-18(31)11-12-20(17)30)34-13-9-10-19(16-34)33-27(38)41-29(5,6)7/h11-12,14,19H,8-10,13,15-16,32H2,1-7H3,(H,33,38)/t19-/m1/s1
InChIKeyQHNYZFMOZZXCSW-LJQANCHMSA-N
MW595.11 g/mol
LogP5.54
Rot. Bonds7

About 4-O-tert-butyl 2-O-ethyl 3-amino-1-[(2-chloro-5-fluorophenyl)methyl]-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-2,4-dicarboxylate

4-O-tert-butyl 2-O-ethyl 3-amino-1-[(2-chloro-5-fluorophenyl)methyl]-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-2,4-dicarboxylate (PubChem CID 58103615) has the molecular formula C29H40ClFN4O6 and a molecular weight of 595.11 g/mol. Its IUPAC name is 4-O-tert-butyl 2-O-ethyl 3-amino-1-[(2-chloro-5-fluorophenyl)methyl]-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 2-O-ethyl 3-amino-1-[(2-chloro-5-fluorophenyl)methyl]-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-2,4-dicarboxylate
PubChem CID58103615
Molecular FormulaC29H40ClFN4O6
Molecular Weight595.11 g/mol
Exact Mass594.26
IUPAC Name4-O-tert-butyl 2-O-ethyl 3-amino-1-[(2-chloro-5-fluorophenyl)methyl]-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(N)c(C(=O)OC(C)(C)C)c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)n1Cc1cc(F)ccc1Cl
InChIInChI=1S/C29H40ClFN4O6/c1-8-39-26(37)23-22(32)21(25(36)40-28(2,3)4)24(35(23)15-17-14-18(31)11-12-20(17)30)34-13-9-10-19(16-34)33-27(38)41-29(5,6)7/h11-12,14,19H,8-10,13,15-16,32H2,1-7H3,(H,33,38)/t19-/m1/s1
InChIKeyQHNYZFMOZZXCSW-LJQANCHMSA-N
XLogP5.54
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.11
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 2-O-ethyl 3-amino-1-[(2-chloro-5-fluorophenyl)methyl]-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-2,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 2-O-ethyl 3-amino-1-[(2-chloro-5-fluorophenyl)methyl]-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-2,4-dicarboxylate (CID 58103615) is 4-O-tert-butyl 2-O-ethyl 3-amino-1-[(2-chloro-5-fluorophenyl)methyl]-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 2-O-ethyl 3-amino-1-[(2-chloro-5-fluorophenyl)methyl]-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-2,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 2-O-ethyl 3-amino-1-[(2-chloro-5-fluorophenyl)methyl]-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-2,4-dicarboxylate is CCOC(=O)c1c(N)c(C(=O)OC(C)(C)C)c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)n1Cc1cc(F)ccc1Cl.
What is the InChIKey of 4-O-tert-butyl 2-O-ethyl 3-amino-1-[(2-chloro-5-fluorophenyl)methyl]-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-2,4-dicarboxylate?
The InChIKey is QHNYZFMOZZXCSW-LJQANCHMSA-N. The full InChI is InChI=1S/C29H40ClFN4O6/c1-8-39-26(37)23-22(32)21(25(36)40-28(2,3)4)24(35(23)15-17-14-18(31)11-12-20(17)30)34-13-9-10-19(16-34)33-27(38)41-29(5,6)7/h11-12,14,19H,8-10,13,15-16,32H2,1-7H3,(H,33,38)/t19-/m1/s1.
What are the key properties of 4-O-tert-butyl 2-O-ethyl 3-amino-1-[(2-chloro-5-fluorophenyl)methyl]-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-2,4-dicarboxylate?
4-O-tert-butyl 2-O-ethyl 3-amino-1-[(2-chloro-5-fluorophenyl)methyl]-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-2,4-dicarboxylate has a molecular weight of 595.11 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 2-O-ethyl 3-amino-1-[(2-chloro-5-fluorophenyl)methyl]-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 58103615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).