cyclohexyl 5-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(4-chlorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]thiophene-2-carboxylate

C34H42ClN4O5S+ — CID 87816534

IUPACcyclohexyl 5-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(4-chlorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]thiophene-2-carboxylate
SMILESC[N+]1(Cc2ccc(Cl)cc2)CCC[C@H](N(C(=O)Nc2ccc(C(=O)OC3CCCCC3)s2)C(=O)[C@@H](N)Cc2ccc(O)cc2)C1
InChIInChI=1S/C34H41ClN4O5S/c1-39(21-24-9-13-25(35)14-10-24)19-5-6-26(22-39)38(32(41)29(36)20-23-11-15-27(40)16-12-23)34(43)37-31-18-17-30(45-31)33(42)44-28-7-3-2-4-8-28/h9-18,26,28-29H,2-8,19-22,36H2,1H3,(H-,37,40,42,43)/p+1/t26-,29-,39?/m0/s1
InChIKeySTDWXSBIPNROFO-GOOZZQOZSA-O
MW654.25 g/mol
LogP6.34
Rot. Bonds9

About cyclohexyl 5-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(4-chlorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]thiophene-2-carboxylate

cyclohexyl 5-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(4-chlorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]thiophene-2-carboxylate (PubChem CID 87816534) has the molecular formula C34H42ClN4O5S+ and a molecular weight of 654.25 g/mol. Its IUPAC name is cyclohexyl 5-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(4-chlorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namecyclohexyl 5-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(4-chlorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]thiophene-2-carboxylate
PubChem CID87816534
Molecular FormulaC34H42ClN4O5S+
Molecular Weight654.25 g/mol
Exact Mass653.26
IUPAC Namecyclohexyl 5-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(4-chlorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]thiophene-2-carboxylate
SMILESC[N+]1(Cc2ccc(Cl)cc2)CCC[C@H](N(C(=O)Nc2ccc(C(=O)OC3CCCCC3)s2)C(=O)[C@@H](N)Cc2ccc(O)cc2)C1
InChIInChI=1S/C34H41ClN4O5S/c1-39(21-24-9-13-25(35)14-10-24)19-5-6-26(22-39)38(32(41)29(36)20-23-11-15-27(40)16-12-23)34(43)37-31-18-17-30(45-31)33(42)44-28-7-3-2-4-8-28/h9-18,26,28-29H,2-8,19-22,36H2,1H3,(H-,37,40,42,43)/p+1/t26-,29-,39?/m0/s1
InChIKeySTDWXSBIPNROFO-GOOZZQOZSA-O
XLogP6.34
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.25
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 5-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(4-chlorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]thiophene-2-carboxylate?
The IUPAC name of cyclohexyl 5-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(4-chlorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]thiophene-2-carboxylate (CID 87816534) is cyclohexyl 5-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(4-chlorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for cyclohexyl 5-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(4-chlorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]thiophene-2-carboxylate?
The canonical SMILES for cyclohexyl 5-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(4-chlorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]thiophene-2-carboxylate is C[N+]1(Cc2ccc(Cl)cc2)CCC[C@H](N(C(=O)Nc2ccc(C(=O)OC3CCCCC3)s2)C(=O)[C@@H](N)Cc2ccc(O)cc2)C1.
What is the InChIKey of cyclohexyl 5-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(4-chlorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]thiophene-2-carboxylate?
The InChIKey is STDWXSBIPNROFO-GOOZZQOZSA-O. The full InChI is InChI=1S/C34H41ClN4O5S/c1-39(21-24-9-13-25(35)14-10-24)19-5-6-26(22-39)38(32(41)29(36)20-23-11-15-27(40)16-12-23)34(43)37-31-18-17-30(45-31)33(42)44-28-7-3-2-4-8-28/h9-18,26,28-29H,2-8,19-22,36H2,1H3,(H-,37,40,42,43)/p+1/t26-,29-,39?/m0/s1.
What are the key properties of cyclohexyl 5-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(4-chlorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]thiophene-2-carboxylate?
cyclohexyl 5-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(4-chlorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]thiophene-2-carboxylate has a molecular weight of 654.25 g/mol, XLogP of 6.34, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 5-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(4-chlorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 87816534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).