ethyl 4-acetyl-5-[[2-[(3-acetyl-5-ethoxycarbonyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-phenylmethoxycarbonyl-1H-pyrrol-3-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate

C34H37N3O8 — CID 10746369

IUPACethyl 4-acetyl-5-[[2-[(3-acetyl-5-ethoxycarbonyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-phenylmethoxycarbonyl-1H-pyrrol-3-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(Cc2cc(C(=O)OCc3ccccc3)[nH]c2Cc2[nH]c(C(=O)OCC)c(C)c2C(C)=O)c(C(C)=O)c1C
InChIInChI=1S/C34H37N3O8/c1-7-43-33(41)30-18(3)28(20(5)38)25(36-30)14-23-15-27(32(40)45-17-22-12-10-9-11-13-22)35-24(23)16-26-29(21(6)39)19(4)31(37-26)34(42)44-8-2/h9-13,15,35-37H,7-8,14,16-17H2,1-6H3
InChIKeyLFKVXKSPKBASRE-UHFFFAOYSA-N
MW615.68 g/mol
LogP5.58
Rot. Bonds13

About ethyl 4-acetyl-5-[[2-[(3-acetyl-5-ethoxycarbonyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-phenylmethoxycarbonyl-1H-pyrrol-3-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate

ethyl 4-acetyl-5-[[2-[(3-acetyl-5-ethoxycarbonyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-phenylmethoxycarbonyl-1H-pyrrol-3-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate (PubChem CID 10746369) has the molecular formula C34H37N3O8 and a molecular weight of 615.68 g/mol. Its IUPAC name is ethyl 4-acetyl-5-[[2-[(3-acetyl-5-ethoxycarbonyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-phenylmethoxycarbonyl-1H-pyrrol-3-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyl-5-[[2-[(3-acetyl-5-ethoxycarbonyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-phenylmethoxycarbonyl-1H-pyrrol-3-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate
PubChem CID10746369
Molecular FormulaC34H37N3O8
Molecular Weight615.68 g/mol
Exact Mass615.26
IUPAC Nameethyl 4-acetyl-5-[[2-[(3-acetyl-5-ethoxycarbonyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-phenylmethoxycarbonyl-1H-pyrrol-3-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(Cc2cc(C(=O)OCc3ccccc3)[nH]c2Cc2[nH]c(C(=O)OCC)c(C)c2C(C)=O)c(C(C)=O)c1C
InChIInChI=1S/C34H37N3O8/c1-7-43-33(41)30-18(3)28(20(5)38)25(36-30)14-23-15-27(32(40)45-17-22-12-10-9-11-13-22)35-24(23)16-26-29(21(6)39)19(4)31(37-26)34(42)44-8-2/h9-13,15,35-37H,7-8,14,16-17H2,1-6H3
InChIKeyLFKVXKSPKBASRE-UHFFFAOYSA-N
XLogP5.58
TPSA160.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.68
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 4-acetyl-5-[[2-[(3-acetyl-5-ethoxycarbonyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-phenylmethoxycarbonyl-1H-pyrrol-3-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

Benzyl 4-acetyl-3,5-dimethyl-2-pyrrolecarboxylate
CID 563780
ethyl 3,5-dimethyl-4-(4-methylbenzoyl)-1H-pyrrole-2-carboxylate
CID 684756
ethyl 4-(2,5-difluorobenzoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 776925
(3-methylphenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4791070
4-[(E)-3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-3-oxoprop-1-enyl]benzoic acid
CID 9508609
ethyl 3-methyl-4-oxo-6-phenyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
CID 3548222
Purpurin 18 methyl ester
CID 135470466
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2081549
(2-fluorophenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2092258
4-O-ethyl 2-O-phenacyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2700850
Ethyl 4-{[4-(ethoxycarbonyl)phenyl]carbamoyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3245334
ethyl 3,5-diphenyl-1H-pyrrole-2-carboxylate
CID 291770

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-5-[[2-[(3-acetyl-5-ethoxycarbonyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-phenylmethoxycarbonyl-1H-pyrrol-3-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-acetyl-5-[[2-[(3-acetyl-5-ethoxycarbonyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-phenylmethoxycarbonyl-1H-pyrrol-3-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate (CID 10746369) is ethyl 4-acetyl-5-[[2-[(3-acetyl-5-ethoxycarbonyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-phenylmethoxycarbonyl-1H-pyrrol-3-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-acetyl-5-[[2-[(3-acetyl-5-ethoxycarbonyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-phenylmethoxycarbonyl-1H-pyrrol-3-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-acetyl-5-[[2-[(3-acetyl-5-ethoxycarbonyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-phenylmethoxycarbonyl-1H-pyrrol-3-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(Cc2cc(C(=O)OCc3ccccc3)[nH]c2Cc2[nH]c(C(=O)OCC)c(C)c2C(C)=O)c(C(C)=O)c1C.
What is the InChIKey of ethyl 4-acetyl-5-[[2-[(3-acetyl-5-ethoxycarbonyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-phenylmethoxycarbonyl-1H-pyrrol-3-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is LFKVXKSPKBASRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O8/c1-7-43-33(41)30-18(3)28(20(5)38)25(36-30)14-23-15-27(32(40)45-17-22-12-10-9-11-13-22)35-24(23)16-26-29(21(6)39)19(4)31(37-26)34(42)44-8-2/h9-13,15,35-37H,7-8,14,16-17H2,1-6H3.
What are the key properties of ethyl 4-acetyl-5-[[2-[(3-acetyl-5-ethoxycarbonyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-phenylmethoxycarbonyl-1H-pyrrol-3-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate?
ethyl 4-acetyl-5-[[2-[(3-acetyl-5-ethoxycarbonyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-phenylmethoxycarbonyl-1H-pyrrol-3-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 615.68 g/mol, XLogP of 5.58, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-5-[[2-[(3-acetyl-5-ethoxycarbonyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-phenylmethoxycarbonyl-1H-pyrrol-3-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 10746369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).