ethyl 2-[[(2S)-2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]-methylamino]acetate

C19H26Cl2N6O5S — CID 67761171

IUPACethyl 2-[[(2S)-2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)[C@H](CCCNc1ncc[nH]1)NS(=O)(=O)c1cc(Cl)c(N)c(Cl)c1
InChIInChI=1S/C19H26Cl2N6O5S/c1-3-32-16(28)11-27(2)18(29)15(5-4-6-23-19-24-7-8-25-19)26-33(30,31)12-9-13(20)17(22)14(21)10-12/h7-10,15,26H,3-6,11,22H2,1-2H3,(H2,23,24,25)/t15-/m0/s1
InChIKeyJMXQKIDUYAXWOX-HNNXBMFYSA-N
MW521.43 g/mol
LogP1.86
Rot. Bonds12

About ethyl 2-[[(2S)-2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]-methylamino]acetate

ethyl 2-[[(2S)-2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]-methylamino]acetate (PubChem CID 67761171) has the molecular formula C19H26Cl2N6O5S and a molecular weight of 521.43 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]-methylamino]acetate
PubChem CID67761171
Molecular FormulaC19H26Cl2N6O5S
Molecular Weight521.43 g/mol
Exact Mass520.11
IUPAC Nameethyl 2-[[(2S)-2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)[C@H](CCCNc1ncc[nH]1)NS(=O)(=O)c1cc(Cl)c(N)c(Cl)c1
InChIInChI=1S/C19H26Cl2N6O5S/c1-3-32-16(28)11-27(2)18(29)15(5-4-6-23-19-24-7-8-25-19)26-33(30,31)12-9-13(20)17(22)14(21)10-12/h7-10,15,26H,3-6,11,22H2,1-2H3,(H2,23,24,25)/t15-/m0/s1
InChIKeyJMXQKIDUYAXWOX-HNNXBMFYSA-N
XLogP1.86
TPSA159.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.43
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]-methylamino]acetate?
The IUPAC name of ethyl 2-[[(2S)-2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]-methylamino]acetate (CID 67761171) is ethyl 2-[[(2S)-2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]-methylamino]acetate.
What is the SMILES notation for ethyl 2-[[(2S)-2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]-methylamino]acetate?
The canonical SMILES for ethyl 2-[[(2S)-2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]-methylamino]acetate is CCOC(=O)CN(C)C(=O)[C@H](CCCNc1ncc[nH]1)NS(=O)(=O)c1cc(Cl)c(N)c(Cl)c1.
What is the InChIKey of ethyl 2-[[(2S)-2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]-methylamino]acetate?
The InChIKey is JMXQKIDUYAXWOX-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H26Cl2N6O5S/c1-3-32-16(28)11-27(2)18(29)15(5-4-6-23-19-24-7-8-25-19)26-33(30,31)12-9-13(20)17(22)14(21)10-12/h7-10,15,26H,3-6,11,22H2,1-2H3,(H2,23,24,25)/t15-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]-methylamino]acetate?
ethyl 2-[[(2S)-2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]-methylamino]acetate has a molecular weight of 521.43 g/mol, XLogP of 1.86, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]-methylamino]acetate is sourced from PubChem (CID 67761171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).