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

C30H41ClFN5O7 — CID 58103612

IUPAC4-O-tert-butyl 2-O-ethyl 3-(carbamoylamino)-1-[(2-chloro-5-fluorophenyl)methyl]-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NC(N)=O)c(C(=O)OC(C)(C)C)c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)n1Cc1cc(F)ccc1Cl
InChIInChI=1S/C30H41ClFN5O7/c1-8-42-26(39)23-22(35-27(33)40)21(25(38)43-29(2,3)4)24(37(23)15-17-14-18(32)11-12-20(17)31)36-13-9-10-19(16-36)34-28(41)44-30(5,6)7/h11-12,14,19H,8-10,13,15-16H2,1-7H3,(H,34,41)(H3,33,35,40)/t19-/m1/s1
InChIKeyVEUSZJLLDCSWSI-LJQANCHMSA-N
MW638.14 g/mol
LogP5.45
Rot. Bonds8

About 4-O-tert-butyl 2-O-ethyl 3-(carbamoylamino)-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-(carbamoylamino)-1-[(2-chloro-5-fluorophenyl)methyl]-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-2,4-dicarboxylate (PubChem CID 58103612) has the molecular formula C30H41ClFN5O7 and a molecular weight of 638.14 g/mol. Its IUPAC name is 4-O-tert-butyl 2-O-ethyl 3-(carbamoylamino)-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-(carbamoylamino)-1-[(2-chloro-5-fluorophenyl)methyl]-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-2,4-dicarboxylate
PubChem CID58103612
Molecular FormulaC30H41ClFN5O7
Molecular Weight638.14 g/mol
Exact Mass637.27
IUPAC Name4-O-tert-butyl 2-O-ethyl 3-(carbamoylamino)-1-[(2-chloro-5-fluorophenyl)methyl]-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NC(N)=O)c(C(=O)OC(C)(C)C)c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)n1Cc1cc(F)ccc1Cl
InChIInChI=1S/C30H41ClFN5O7/c1-8-42-26(39)23-22(35-27(33)40)21(25(38)43-29(2,3)4)24(37(23)15-17-14-18(32)11-12-20(17)31)36-13-9-10-19(16-36)34-28(41)44-30(5,6)7/h11-12,14,19H,8-10,13,15-16H2,1-7H3,(H,34,41)(H3,33,35,40)/t19-/m1/s1
InChIKeyVEUSZJLLDCSWSI-LJQANCHMSA-N
XLogP5.45
TPSA154.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.14
LogP ≤ 55.45
H-Bond Donors ≤ 53
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-(carbamoylamino)-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-(carbamoylamino)-1-[(2-chloro-5-fluorophenyl)methyl]-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-2,4-dicarboxylate (CID 58103612) is 4-O-tert-butyl 2-O-ethyl 3-(carbamoylamino)-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-(carbamoylamino)-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-(carbamoylamino)-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(NC(N)=O)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-(carbamoylamino)-1-[(2-chloro-5-fluorophenyl)methyl]-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-2,4-dicarboxylate?
The InChIKey is VEUSZJLLDCSWSI-LJQANCHMSA-N. The full InChI is InChI=1S/C30H41ClFN5O7/c1-8-42-26(39)23-22(35-27(33)40)21(25(38)43-29(2,3)4)24(37(23)15-17-14-18(32)11-12-20(17)31)36-13-9-10-19(16-36)34-28(41)44-30(5,6)7/h11-12,14,19H,8-10,13,15-16H2,1-7H3,(H,34,41)(H3,33,35,40)/t19-/m1/s1.
What are the key properties of 4-O-tert-butyl 2-O-ethyl 3-(carbamoylamino)-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-(carbamoylamino)-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 638.14 g/mol, XLogP of 5.45, 8 rotatable bonds, 3 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-(carbamoylamino)-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 58103612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).