[4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] cyclohexanecarboxylate

C38H49N4O7+ — CID 11445707

IUPAC[4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] cyclohexanecarboxylate
SMILESCOc1ccc(C[N+]2(C)CCC[C@H](N(C(=O)Nc3ccc(OC(=O)C4CCCCC4)cc3)[C@@H](Cc3ccc(O)cc3)C(N)=O)C2)cc1OC
InChIInChI=1S/C38H48N4O7/c1-42(24-27-13-20-34(47-2)35(23-27)48-3)21-7-10-30(25-42)41(33(36(39)44)22-26-11-16-31(43)17-12-26)38(46)40-29-14-18-32(19-15-29)49-37(45)28-8-5-4-6-9-28/h11-20,23,28,30,33H,4-10,21-22,24-25H2,1-3H3,(H3-,39,40,43,44,46)/p+1/t30-,33-,42?/m0/s1
InChIKeyXBIPTFSROCTGMA-MIHTVTFQSA-O
MW673.83 g/mol
LogP5.63
Rot. Bonds12

About [4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] cyclohexanecarboxylate

[4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] cyclohexanecarboxylate (PubChem CID 11445707) has the molecular formula C38H49N4O7+ and a molecular weight of 673.83 g/mol. Its IUPAC name is [4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] cyclohexanecarboxylate
PubChem CID11445707
Molecular FormulaC38H49N4O7+
Molecular Weight673.83 g/mol
Exact Mass673.36
IUPAC Name[4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] cyclohexanecarboxylate
SMILESCOc1ccc(C[N+]2(C)CCC[C@H](N(C(=O)Nc3ccc(OC(=O)C4CCCCC4)cc3)[C@@H](Cc3ccc(O)cc3)C(N)=O)C2)cc1OC
InChIInChI=1S/C38H48N4O7/c1-42(24-27-13-20-34(47-2)35(23-27)48-3)21-7-10-30(25-42)41(33(36(39)44)22-26-11-16-31(43)17-12-26)38(46)40-29-14-18-32(19-15-29)49-37(45)28-8-5-4-6-9-28/h11-20,23,28,30,33H,4-10,21-22,24-25H2,1-3H3,(H3-,39,40,43,44,46)/p+1/t30-,33-,42?/m0/s1
InChIKeyXBIPTFSROCTGMA-MIHTVTFQSA-O
XLogP5.63
TPSA140.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.83
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(S)-3-(3,4-Dimethoxy-phenyl)-3-[2-((3-methoxy-propyl)-{2-[4-(3-o-tolyl-ureido)-phenyl]-acetyl}-amino)-acetylamino]-propionic acid
CID 9852055
4-[2-Acetylamino-3-(3,4-dimethoxy-phenyl)-propionylamino]-piperidine-1-carboxylic acid (4-ethoxy-phenyl)-amide
CID 3227058
4-[2-Acetylamino-3-(3,4-dimethoxy-phenyl)-propionylamino]-piperidine-1-carboxylic acid o-tolylamide
CID 6487380
(S)-3-(3,4-Dimethoxy-phenyl)-3-[2-((4-methoxy-butyl)-{2-[4-(3-o-tolyl-ureido)-phenyl]-acetyl}-amino)-acetylamino]-propionic acid
CID 9960917
(S)-3-(3,4-Dimethoxy-phenyl)-3-[2-((3-methyl-butyl)-{2-[4-(3-o-tolyl-ureido)-phenyl]-acetyl}-amino)-acetylamino]-propionic acid
CID 44331292
(2S)-N-[1-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-[(4-phenoxyphenyl)carbamoylamino]-3-phenylpropanamide
CID 44534760
propan-2-yl 4-[[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)-4-methylpiperazin-4-ium-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate
CID 71452454
4-[2-Acetylamino-3-(3,4-dimethoxy-phenyl)-propionyl]-piperazine-1-carboxylic acid (3-methoxy-phenyl)-amide
CID 651492
4-[2-Acetylamino-3-(3,4-dimethoxy-phenyl)-propionylamino]-piperidine-1-carboxylic acid (2-ethyl-phenyl)-amide
CID 3227057
[4-[[4-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoyl]amino]phenyl] butanoate
CID 70681355
[4-[[4-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]phenyl] butanoate
CID 70683463
[4-[[4-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]phenyl] butanoate
CID 70687714

Frequently Asked Questions

What is the IUPAC name of [4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] cyclohexanecarboxylate?
The IUPAC name of [4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] cyclohexanecarboxylate (CID 11445707) is [4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] cyclohexanecarboxylate.
What is the SMILES notation for [4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] cyclohexanecarboxylate?
The canonical SMILES for [4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] cyclohexanecarboxylate is COc1ccc(C[N+]2(C)CCC[C@H](N(C(=O)Nc3ccc(OC(=O)C4CCCCC4)cc3)[C@@H](Cc3ccc(O)cc3)C(N)=O)C2)cc1OC.
What is the InChIKey of [4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] cyclohexanecarboxylate?
The InChIKey is XBIPTFSROCTGMA-MIHTVTFQSA-O. The full InChI is InChI=1S/C38H48N4O7/c1-42(24-27-13-20-34(47-2)35(23-27)48-3)21-7-10-30(25-42)41(33(36(39)44)22-26-11-16-31(43)17-12-26)38(46)40-29-14-18-32(19-15-29)49-37(45)28-8-5-4-6-9-28/h11-20,23,28,30,33H,4-10,21-22,24-25H2,1-3H3,(H3-,39,40,43,44,46)/p+1/t30-,33-,42?/m0/s1.
What are the key properties of [4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] cyclohexanecarboxylate?
[4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] cyclohexanecarboxylate has a molecular weight of 673.83 g/mol, XLogP of 5.63, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] cyclohexanecarboxylate is sourced from PubChem (CID 11445707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).