methyl 5-[[(5Z)-5-[[3-(2-aminoethyl)-5-[[4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-ethyl-4-methylpyrrol-2-yl]methyl]-2-(4-methoxy-4-oxobutanoyl)-4-methyl-1H-pyrrole-3-carboxylate

C38H49N5O7 — CID 138962843

IUPACmethyl 5-[[(5Z)-5-[[3-(2-aminoethyl)-5-[[4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-ethyl-4-methylpyrrol-2-yl]methyl]-2-(4-methoxy-4-oxobutanoyl)-4-methyl-1H-pyrrole-3-carboxylate
SMILESCCC1=C(C)/C(=C/c2[nH]c(Cc3[nH]cc(CCC(=O)OC)c3C)c(C)c2CCN)N=C1Cc1[nH]c(C(=O)CCC(=O)OC)c(C(=O)OC)c1C
InChIInChI=1S/C38H49N5O7/c1-9-25-21(3)29(41-31(25)18-30-23(5)36(38(47)50-8)37(43-30)33(44)11-13-35(46)49-7)17-32-26(14-15-39)22(4)28(42-32)16-27-20(2)24(19-40-27)10-12-34(45)48-6/h17,19,40,42-43H,9-16,18,39H2,1-8H3/b29-17-
InChIKeyLBYOUDJMTKBCFK-RHANQZHGSA-N
MW687.84 g/mol
LogP5.48
Rot. Bonds16

About methyl 5-[[(5Z)-5-[[3-(2-aminoethyl)-5-[[4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-ethyl-4-methylpyrrol-2-yl]methyl]-2-(4-methoxy-4-oxobutanoyl)-4-methyl-1H-pyrrole-3-carboxylate

methyl 5-[[(5Z)-5-[[3-(2-aminoethyl)-5-[[4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-ethyl-4-methylpyrrol-2-yl]methyl]-2-(4-methoxy-4-oxobutanoyl)-4-methyl-1H-pyrrole-3-carboxylate (PubChem CID 138962843) has the molecular formula C38H49N5O7 and a molecular weight of 687.84 g/mol. Its IUPAC name is methyl 5-[[(5Z)-5-[[3-(2-aminoethyl)-5-[[4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-ethyl-4-methylpyrrol-2-yl]methyl]-2-(4-methoxy-4-oxobutanoyl)-4-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(5Z)-5-[[3-(2-aminoethyl)-5-[[4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-ethyl-4-methylpyrrol-2-yl]methyl]-2-(4-methoxy-4-oxobutanoyl)-4-methyl-1H-pyrrole-3-carboxylate
PubChem CID138962843
Molecular FormulaC38H49N5O7
Molecular Weight687.84 g/mol
Exact Mass687.36
IUPAC Namemethyl 5-[[(5Z)-5-[[3-(2-aminoethyl)-5-[[4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-ethyl-4-methylpyrrol-2-yl]methyl]-2-(4-methoxy-4-oxobutanoyl)-4-methyl-1H-pyrrole-3-carboxylate
SMILESCCC1=C(C)/C(=C/c2[nH]c(Cc3[nH]cc(CCC(=O)OC)c3C)c(C)c2CCN)N=C1Cc1[nH]c(C(=O)CCC(=O)OC)c(C(=O)OC)c1C
InChIInChI=1S/C38H49N5O7/c1-9-25-21(3)29(41-31(25)18-30-23(5)36(38(47)50-8)37(43-30)33(44)11-13-35(46)49-7)17-32-26(14-15-39)22(4)28(42-32)16-27-20(2)24(19-40-27)10-12-34(45)48-6/h17,19,40,42-43H,9-16,18,39H2,1-8H3/b29-17-
InChIKeyLBYOUDJMTKBCFK-RHANQZHGSA-N
XLogP5.48
TPSA181.72 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.84
LogP ≤ 55.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 5-[[(5Z)-5-[[3-(2-aminoethyl)-5-[[4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-ethyl-4-methylpyrrol-2-yl]methyl]-2-(4-methoxy-4-oxobutanoyl)-4-methyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

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methyl (17S,18S)-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-12-[(E)-2-pyridin-4-ylethenyl]-17,18,22,23-tetrahydroporphyrin-2-carboxylate
CID 118727841
Aristophyll A
CID 10507206
Benzyl 4-(3-methoxy-3-oxopropyl)-3-methyl-5-(1H-pyrrol-2-ylmethyl)-1H-pyrrole-2-carboxylate
CID 382163
benzyl 4-(3-methoxy-3-oxopropyl)-5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2-methyl-1H-pyrrole-3-carboxylate
CID 155807408
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CID 5357355
methyl (19S,20S)-14-ethenyl-9-ethyl-2-(2-methoxy-2-oxoethyl)-20-(3-methoxy-3-oxopropyl)-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17-decaene-4-carboxylate
CID 91376860
methyl (17S,18S)-12-ethenyl-7-ethyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylate
CID 163185270
2-[5-[(4-fluorocyclohexa-1,5-dien-1-yl)-[4-(1-methoxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-3-yl]-1-[5-[(4-fluorophenyl)-(5-methyl-1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
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benzyl 4-ethyl-5-[[4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 134869774
benzyl 4-(3-methoxy-3-oxopropyl)-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 134869848

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(5Z)-5-[[3-(2-aminoethyl)-5-[[4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-ethyl-4-methylpyrrol-2-yl]methyl]-2-(4-methoxy-4-oxobutanoyl)-4-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[[(5Z)-5-[[3-(2-aminoethyl)-5-[[4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-ethyl-4-methylpyrrol-2-yl]methyl]-2-(4-methoxy-4-oxobutanoyl)-4-methyl-1H-pyrrole-3-carboxylate (CID 138962843) is methyl 5-[[(5Z)-5-[[3-(2-aminoethyl)-5-[[4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-ethyl-4-methylpyrrol-2-yl]methyl]-2-(4-methoxy-4-oxobutanoyl)-4-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[[(5Z)-5-[[3-(2-aminoethyl)-5-[[4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-ethyl-4-methylpyrrol-2-yl]methyl]-2-(4-methoxy-4-oxobutanoyl)-4-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[[(5Z)-5-[[3-(2-aminoethyl)-5-[[4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-ethyl-4-methylpyrrol-2-yl]methyl]-2-(4-methoxy-4-oxobutanoyl)-4-methyl-1H-pyrrole-3-carboxylate is CCC1=C(C)/C(=C/c2[nH]c(Cc3[nH]cc(CCC(=O)OC)c3C)c(C)c2CCN)N=C1Cc1[nH]c(C(=O)CCC(=O)OC)c(C(=O)OC)c1C.
What is the InChIKey of methyl 5-[[(5Z)-5-[[3-(2-aminoethyl)-5-[[4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-ethyl-4-methylpyrrol-2-yl]methyl]-2-(4-methoxy-4-oxobutanoyl)-4-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is LBYOUDJMTKBCFK-RHANQZHGSA-N. The full InChI is InChI=1S/C38H49N5O7/c1-9-25-21(3)29(41-31(25)18-30-23(5)36(38(47)50-8)37(43-30)33(44)11-13-35(46)49-7)17-32-26(14-15-39)22(4)28(42-32)16-27-20(2)24(19-40-27)10-12-34(45)48-6/h17,19,40,42-43H,9-16,18,39H2,1-8H3/b29-17-.
What are the key properties of methyl 5-[[(5Z)-5-[[3-(2-aminoethyl)-5-[[4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-ethyl-4-methylpyrrol-2-yl]methyl]-2-(4-methoxy-4-oxobutanoyl)-4-methyl-1H-pyrrole-3-carboxylate?
methyl 5-[[(5Z)-5-[[3-(2-aminoethyl)-5-[[4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-ethyl-4-methylpyrrol-2-yl]methyl]-2-(4-methoxy-4-oxobutanoyl)-4-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 687.84 g/mol, XLogP of 5.48, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(5Z)-5-[[3-(2-aminoethyl)-5-[[4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-ethyl-4-methylpyrrol-2-yl]methyl]-2-(4-methoxy-4-oxobutanoyl)-4-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 138962843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).