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

C27H38ClN3O6 — CID 121362469

IUPACethyl 3-[[2-[(1R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4-chlorophenyl]methylamino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]ccc1NCc1ccc(Cl)cc1[C@@H](CC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C27H38ClN3O6/c1-9-21(31(24(33)36-26(3,4)5)25(34)37-27(6,7)8)19-15-18(28)12-11-17(19)16-30-20-13-14-29-22(20)23(32)35-10-2/h11-15,21,29-30H,9-10,16H2,1-8H3/t21-/m1/s1
InChIKeyMSGIJYMFEHNRJJ-OAQYLSRUSA-N
MW536.07 g/mol
LogP7.08
Rot. Bonds8

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

ethyl 3-[[2-[(1R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4-chlorophenyl]methylamino]-1H-pyrrole-2-carboxylate (PubChem CID 121362469) has the molecular formula C27H38ClN3O6 and a molecular weight of 536.07 g/mol. Its IUPAC name is ethyl 3-[[2-[(1R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4-chlorophenyl]methylamino]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-[(1R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4-chlorophenyl]methylamino]-1H-pyrrole-2-carboxylate
PubChem CID121362469
Molecular FormulaC27H38ClN3O6
Molecular Weight536.07 g/mol
Exact Mass535.24
IUPAC Nameethyl 3-[[2-[(1R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4-chlorophenyl]methylamino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]ccc1NCc1ccc(Cl)cc1[C@@H](CC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C27H38ClN3O6/c1-9-21(31(24(33)36-26(3,4)5)25(34)37-27(6,7)8)19-15-18(28)12-11-17(19)16-30-20-13-14-29-22(20)23(32)35-10-2/h11-15,21,29-30H,9-10,16H2,1-8H3/t21-/m1/s1
InChIKeyMSGIJYMFEHNRJJ-OAQYLSRUSA-N
XLogP7.08
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.07
LogP ≤ 57.08
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]propyl]-4-chlorophenyl]methylamino]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-[[2-[(1R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4-chlorophenyl]methylamino]-1H-pyrrole-2-carboxylate (CID 121362469) is ethyl 3-[[2-[(1R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-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]propyl]-4-chlorophenyl]methylamino]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-[[2-[(1R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4-chlorophenyl]methylamino]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]ccc1NCc1ccc(Cl)cc1[C@@H](CC)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]propyl]-4-chlorophenyl]methylamino]-1H-pyrrole-2-carboxylate?
The InChIKey is MSGIJYMFEHNRJJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H38ClN3O6/c1-9-21(31(24(33)36-26(3,4)5)25(34)37-27(6,7)8)19-15-18(28)12-11-17(19)16-30-20-13-14-29-22(20)23(32)35-10-2/h11-15,21,29-30H,9-10,16H2,1-8H3/t21-/m1/s1.
What are the key properties of ethyl 3-[[2-[(1R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4-chlorophenyl]methylamino]-1H-pyrrole-2-carboxylate?
ethyl 3-[[2-[(1R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4-chlorophenyl]methylamino]-1H-pyrrole-2-carboxylate has a molecular weight of 536.07 g/mol, XLogP of 7.08, 8 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]propyl]-4-chlorophenyl]methylamino]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 121362469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).