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

C23H32Cl2N6O5S — CID 67760937

IUPACethyl 2-[[(2S)-2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]-cyclopentylamino]acetate
SMILESCCOC(=O)CN(C(=O)[C@H](CCCNc1ncc[nH]1)NS(=O)(=O)c1cc(Cl)c(N)c(Cl)c1)C1CCCC1
InChIInChI=1S/C23H32Cl2N6O5S/c1-2-36-20(32)14-31(15-6-3-4-7-15)22(33)19(8-5-9-27-23-28-10-11-29-23)30-37(34,35)16-12-17(24)21(26)18(25)13-16/h10-13,15,19,30H,2-9,14,26H2,1H3,(H2,27,28,29)/t19-/m0/s1
InChIKeyQBVGUNDGWYVIIW-IBGZPJMESA-N
MW575.52 g/mol
LogP3.17
Rot. Bonds13

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

ethyl 2-[[(2S)-2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]-cyclopentylamino]acetate (PubChem CID 67760937) has the molecular formula C23H32Cl2N6O5S and a molecular weight of 575.52 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]-cyclopentylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]-cyclopentylamino]acetate
PubChem CID67760937
Molecular FormulaC23H32Cl2N6O5S
Molecular Weight575.52 g/mol
Exact Mass574.15
IUPAC Nameethyl 2-[[(2S)-2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]-cyclopentylamino]acetate
SMILESCCOC(=O)CN(C(=O)[C@H](CCCNc1ncc[nH]1)NS(=O)(=O)c1cc(Cl)c(N)c(Cl)c1)C1CCCC1
InChIInChI=1S/C23H32Cl2N6O5S/c1-2-36-20(32)14-31(15-6-3-4-7-15)22(33)19(8-5-9-27-23-28-10-11-29-23)30-37(34,35)16-12-17(24)21(26)18(25)13-16/h10-13,15,19,30H,2-9,14,26H2,1H3,(H2,27,28,29)/t19-/m0/s1
InChIKeyQBVGUNDGWYVIIW-IBGZPJMESA-N
XLogP3.17
TPSA159.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.52
LogP ≤ 53.17
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]-cyclopentylamino]acetate?
The IUPAC name of ethyl 2-[[(2S)-2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]-cyclopentylamino]acetate (CID 67760937) is ethyl 2-[[(2S)-2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]-cyclopentylamino]acetate.
What is the SMILES notation for ethyl 2-[[(2S)-2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]-cyclopentylamino]acetate?
The canonical SMILES for ethyl 2-[[(2S)-2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]-cyclopentylamino]acetate is CCOC(=O)CN(C(=O)[C@H](CCCNc1ncc[nH]1)NS(=O)(=O)c1cc(Cl)c(N)c(Cl)c1)C1CCCC1.
What is the InChIKey of ethyl 2-[[(2S)-2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]-cyclopentylamino]acetate?
The InChIKey is QBVGUNDGWYVIIW-IBGZPJMESA-N. The full InChI is InChI=1S/C23H32Cl2N6O5S/c1-2-36-20(32)14-31(15-6-3-4-7-15)22(33)19(8-5-9-27-23-28-10-11-29-23)30-37(34,35)16-12-17(24)21(26)18(25)13-16/h10-13,15,19,30H,2-9,14,26H2,1H3,(H2,27,28,29)/t19-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]-cyclopentylamino]acetate?
ethyl 2-[[(2S)-2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]-cyclopentylamino]acetate has a molecular weight of 575.52 g/mol, XLogP of 3.17, 13 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]-cyclopentylamino]acetate is sourced from PubChem (CID 67760937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).