methyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-1-methylpyrrole-2-carboxylate

C30H38N5O6+ — CID 11331357

IUPACmethyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N+](C)(Cc3cccc(O)c3)C2)cn1C
InChIInChI=1S/C30H37N5O6/c1-34-17-23(16-27(34)29(39)41-3)32-30(40)33-26(15-20-9-11-24(36)12-10-20)28(38)31-22-7-5-13-35(2,19-22)18-21-6-4-8-25(37)14-21/h4,6,8-12,14,16-17,22,26H,5,7,13,15,18-19H2,1-3H3,(H4-,31,32,33,36,37,38,40)/p+1/t22-,26-,35?/m0/s1
InChIKeyOFPVVJZLTBTLHQ-ZSBBXIMESA-O
MW564.66 g/mol
LogP2.88
Rot. Bonds9

About methyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-1-methylpyrrole-2-carboxylate

methyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-1-methylpyrrole-2-carboxylate (PubChem CID 11331357) has the molecular formula C30H38N5O6+ and a molecular weight of 564.66 g/mol. Its IUPAC name is methyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-1-methylpyrrole-2-carboxylate
PubChem CID11331357
Molecular FormulaC30H38N5O6+
Molecular Weight564.66 g/mol
Exact Mass564.28
IUPAC Namemethyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N+](C)(Cc3cccc(O)c3)C2)cn1C
InChIInChI=1S/C30H37N5O6/c1-34-17-23(16-27(34)29(39)41-3)32-30(40)33-26(15-20-9-11-24(36)12-10-20)28(38)31-22-7-5-13-35(2,19-22)18-21-6-4-8-25(37)14-21/h4,6,8-12,14,16-17,22,26H,5,7,13,15,18-19H2,1-3H3,(H4-,31,32,33,36,37,38,40)/p+1/t22-,26-,35?/m0/s1
InChIKeyOFPVVJZLTBTLHQ-ZSBBXIMESA-O
XLogP2.88
TPSA141.92 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.66
LogP ≤ 52.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze methyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-1-methylpyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-1-methylpyrrole-2-carboxylate (CID 11331357) is methyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-1-methylpyrrole-2-carboxylate is COC(=O)c1cc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N+](C)(Cc3cccc(O)c3)C2)cn1C.
What is the InChIKey of methyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-1-methylpyrrole-2-carboxylate?
The InChIKey is OFPVVJZLTBTLHQ-ZSBBXIMESA-O. The full InChI is InChI=1S/C30H37N5O6/c1-34-17-23(16-27(34)29(39)41-3)32-30(40)33-26(15-20-9-11-24(36)12-10-20)28(38)31-22-7-5-13-35(2,19-22)18-21-6-4-8-25(37)14-21/h4,6,8-12,14,16-17,22,26H,5,7,13,15,18-19H2,1-3H3,(H4-,31,32,33,36,37,38,40)/p+1/t22-,26-,35?/m0/s1.
What are the key properties of methyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-1-methylpyrrole-2-carboxylate?
methyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-1-methylpyrrole-2-carboxylate has a molecular weight of 564.66 g/mol, XLogP of 2.88, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 11331357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).