ethyl 3-[[2-[(1R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-chlorophenyl]methylamino]-1H-pyrrole-2-carboxylate

C26H36ClN3O6 — CID 121362453

IUPACethyl 3-[[2-[(1R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-chlorophenyl]methylamino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]ccc1NCc1ccc(Cl)cc1[C@@H](C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C26H36ClN3O6/c1-9-34-22(31)21-20(12-13-28-21)29-15-17-10-11-18(27)14-19(17)16(2)30(23(32)35-25(3,4)5)24(33)36-26(6,7)8/h10-14,16,28-29H,9,15H2,1-8H3/t16-/m1/s1
InChIKeyBFLHYMJETRVMLD-MRXNPFEDSA-N
MW522.04 g/mol
LogP6.69
Rot. Bonds7

About ethyl 3-[[2-[(1R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-chlorophenyl]methylamino]-1H-pyrrole-2-carboxylate

ethyl 3-[[2-[(1R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-chlorophenyl]methylamino]-1H-pyrrole-2-carboxylate (PubChem CID 121362453) has the molecular formula C26H36ClN3O6 and a molecular weight of 522.04 g/mol. Its IUPAC name is ethyl 3-[[2-[(1R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-chlorophenyl]methylamino]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-[(1R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-chlorophenyl]methylamino]-1H-pyrrole-2-carboxylate
PubChem CID121362453
Molecular FormulaC26H36ClN3O6
Molecular Weight522.04 g/mol
Exact Mass521.23
IUPAC Nameethyl 3-[[2-[(1R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-chlorophenyl]methylamino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]ccc1NCc1ccc(Cl)cc1[C@@H](C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C26H36ClN3O6/c1-9-34-22(31)21-20(12-13-28-21)29-15-17-10-11-18(27)14-19(17)16(2)30(23(32)35-25(3,4)5)24(33)36-26(6,7)8/h10-14,16,28-29H,9,15H2,1-8H3/t16-/m1/s1
InChIKeyBFLHYMJETRVMLD-MRXNPFEDSA-N
XLogP6.69
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.04
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 ethyl 3-[[2-[(1R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-chlorophenyl]methylamino]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-[[2-[(1R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-chlorophenyl]methylamino]-1H-pyrrole-2-carboxylate (CID 121362453) is ethyl 3-[[2-[(1R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-chlorophenyl]methylamino]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-[[2-[(1R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-chlorophenyl]methylamino]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-[[2-[(1R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-chlorophenyl]methylamino]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]ccc1NCc1ccc(Cl)cc1[C@@H](C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl 3-[[2-[(1R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-chlorophenyl]methylamino]-1H-pyrrole-2-carboxylate?
The InChIKey is BFLHYMJETRVMLD-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H36ClN3O6/c1-9-34-22(31)21-20(12-13-28-21)29-15-17-10-11-18(27)14-19(17)16(2)30(23(32)35-25(3,4)5)24(33)36-26(6,7)8/h10-14,16,28-29H,9,15H2,1-8H3/t16-/m1/s1.
What are the key properties of ethyl 3-[[2-[(1R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-chlorophenyl]methylamino]-1H-pyrrole-2-carboxylate?
ethyl 3-[[2-[(1R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-chlorophenyl]methylamino]-1H-pyrrole-2-carboxylate has a molecular weight of 522.04 g/mol, XLogP of 6.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[(1R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-chlorophenyl]methylamino]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 121362453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).