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

C38H48N4O7+2 — CID 87848516

IUPAC(E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[[4-(cyclohexanecarbonyloxy)phenyl]carbamoyl]-[1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]azanium
SMILESCOc1ccc(C[N+]2(C)CCC/C(=[N+](\C(=O)Nc3ccc(OC(=O)C4CCCCC4)cc3)[C@@H](Cc3ccc(O)cc3)C(N)=O)C2)cc1OC
InChIInChI=1S/C38H46N4O7/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/h11-20,23,28,33H,4-10,21-22,24-25H2,1-3H3,(H2-2,39,40,43,44,46)/p+2/b41-30+/t33-,42?/m0/s1
InChIKeyOQVPSCRAMKYEDC-QVTAMUHLSA-P
MW672.82 g/mol
LogP5.42
Rot. Bonds11

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

(E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[[4-(cyclohexanecarbonyloxy)phenyl]carbamoyl]-[1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]azanium (PubChem CID 87848516) has the molecular formula C38H48N4O7+2 and a molecular weight of 672.82 g/mol. Its IUPAC name is (E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[[4-(cyclohexanecarbonyloxy)phenyl]carbamoyl]-[1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]azanium.

Molecular Properties

Compound Name(E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[[4-(cyclohexanecarbonyloxy)phenyl]carbamoyl]-[1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]azanium
PubChem CID87848516
Molecular FormulaC38H48N4O7+2
Molecular Weight672.82 g/mol
Exact Mass672.35
IUPAC Name(E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[[4-(cyclohexanecarbonyloxy)phenyl]carbamoyl]-[1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]azanium
SMILESCOc1ccc(C[N+]2(C)CCC/C(=[N+](\C(=O)Nc3ccc(OC(=O)C4CCCCC4)cc3)[C@@H](Cc3ccc(O)cc3)C(N)=O)C2)cc1OC
InChIInChI=1S/C38H46N4O7/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/h11-20,23,28,33H,4-10,21-22,24-25H2,1-3H3,(H2-2,39,40,43,44,46)/p+2/b41-30+/t33-,42?/m0/s1
InChIKeyOQVPSCRAMKYEDC-QVTAMUHLSA-P
XLogP5.42
TPSA140.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.82
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[[4-(cyclohexanecarbonyloxy)phenyl]carbamoyl]-[1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]azanium?
The IUPAC name of (E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[[4-(cyclohexanecarbonyloxy)phenyl]carbamoyl]-[1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]azanium (CID 87848516) is (E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[[4-(cyclohexanecarbonyloxy)phenyl]carbamoyl]-[1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]azanium.
What is the SMILES notation for (E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[[4-(cyclohexanecarbonyloxy)phenyl]carbamoyl]-[1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]azanium?
The canonical SMILES for (E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[[4-(cyclohexanecarbonyloxy)phenyl]carbamoyl]-[1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]azanium is COc1ccc(C[N+]2(C)CCC/C(=[N+](\C(=O)Nc3ccc(OC(=O)C4CCCCC4)cc3)[C@@H](Cc3ccc(O)cc3)C(N)=O)C2)cc1OC.
What is the InChIKey of (E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[[4-(cyclohexanecarbonyloxy)phenyl]carbamoyl]-[1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]azanium?
The InChIKey is OQVPSCRAMKYEDC-QVTAMUHLSA-P. The full InChI is InChI=1S/C38H46N4O7/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/h11-20,23,28,33H,4-10,21-22,24-25H2,1-3H3,(H2-2,39,40,43,44,46)/p+2/b41-30+/t33-,42?/m0/s1.
What are the key properties of (E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[[4-(cyclohexanecarbonyloxy)phenyl]carbamoyl]-[1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]azanium?
(E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[[4-(cyclohexanecarbonyloxy)phenyl]carbamoyl]-[1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]azanium has a molecular weight of 672.82 g/mol, XLogP of 5.42, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[[4-(cyclohexanecarbonyloxy)phenyl]carbamoyl]-[1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]azanium is sourced from PubChem (CID 87848516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).