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

C26H36ClN3O6 — CID 129245056

IUPACethyl 3-[[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-chlorophenyl]methylamino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]ccc1NCc1ccc(Cl)cc1CCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C26H36ClN3O6/c1-8-34-22(31)21-20(11-13-28-21)29-16-18-9-10-19(27)15-17(18)12-14-30(23(32)35-25(2,3)4)24(33)36-26(5,6)7/h9-11,13,15,28-29H,8,12,14,16H2,1-7H3
InChIKeyDVQXZIPYEMYKRC-UHFFFAOYSA-N
MW522.04 g/mol
LogP6.17
Rot. Bonds8

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

ethyl 3-[[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-chlorophenyl]methylamino]-1H-pyrrole-2-carboxylate (PubChem CID 129245056) has the molecular formula C26H36ClN3O6 and a molecular weight of 522.04 g/mol. Its IUPAC name is ethyl 3-[[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-chlorophenyl]methylamino]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-chlorophenyl]methylamino]-1H-pyrrole-2-carboxylate
PubChem CID129245056
Molecular FormulaC26H36ClN3O6
Molecular Weight522.04 g/mol
Exact Mass521.23
IUPAC Nameethyl 3-[[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-chlorophenyl]methylamino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]ccc1NCc1ccc(Cl)cc1CCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C26H36ClN3O6/c1-8-34-22(31)21-20(11-13-28-21)29-16-18-9-10-19(27)15-17(18)12-14-30(23(32)35-25(2,3)4)24(33)36-26(5,6)7/h9-11,13,15,28-29H,8,12,14,16H2,1-7H3
InChIKeyDVQXZIPYEMYKRC-UHFFFAOYSA-N
XLogP6.17
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.04
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

Awd 140076
CID 163666
4-(4-Chlorophenyl)-3-[(2-dimethylaminoethyl)-methylamino]-pyrrol-2-carboxylic acid, methyl ester
CID 624006
ethyl 4-(4-chlorophenyl)-3-(4-methylpiperazin-1-yl)-1H-pyrrole-2-carboxylate
CID 21632864
2-methylpropyl 4-(4-chlorophenyl)-3-morpholin-4-yl-1H-pyrrole-2-carboxylate
CID 21632865
ethyl 4-(4-chlorophenyl)-3-(morpholin-4-yl)-1H-pyrrole-2-carboxylate
CID 10854227
methyl 4-(4-chlorophenyl)-3-(4-phenylpiperazin-1-yl)-1H-pyrrole-2-carboxylate
CID 10524764
Ethyl 3-[(2-{(1R)-1-[bis(tert-butoxycarbonyl)amino]ethyl}-4-chlorobenzyl)amino]-1H-pyrrole-2-carboxylate
CID 121362453
Ethyl 4-[(4-chloro-2-fluorobenzoyl)amino]-1-[3-(dimethylamino)propyl]pyrrole-2-carboxylate
CID 71169224
benzyl 2-[2-[[(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]-4,4-difluoropiperidine-1-carboxylate
CID 170947853
tert-butyl 2-[2-[[(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]-5-(trifluoromethyl)piperidine-1-carboxylate
CID 170947899
2-[2-[[(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]-5-(trifluoromethyl)piperidine-1-carboxylic acid
CID 174235147
3-Amino-4-(4-chlorphenyl)-pyrrol-2-carboxylic acid, ethyl ester
CID 605661

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-chlorophenyl]methylamino]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-[[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-chlorophenyl]methylamino]-1H-pyrrole-2-carboxylate (CID 129245056) is ethyl 3-[[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-chlorophenyl]methylamino]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-[[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-chlorophenyl]methylamino]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-[[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-chlorophenyl]methylamino]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]ccc1NCc1ccc(Cl)cc1CCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl 3-[[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-chlorophenyl]methylamino]-1H-pyrrole-2-carboxylate?
The InChIKey is DVQXZIPYEMYKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClN3O6/c1-8-34-22(31)21-20(11-13-28-21)29-16-18-9-10-19(27)15-17(18)12-14-30(23(32)35-25(2,3)4)24(33)36-26(5,6)7/h9-11,13,15,28-29H,8,12,14,16H2,1-7H3.
What are the key properties of ethyl 3-[[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-chlorophenyl]methylamino]-1H-pyrrole-2-carboxylate?
ethyl 3-[[2-[2-[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 6.17, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-chlorophenyl]methylamino]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 129245056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).