4-[(2R)-2-amino-2-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]ethyl]sulfanyl-1-(1,3-oxazol-2-yl)butan-1-one;tert-butyl N-[(1R)-1-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-2-[3-[2-(1,3-oxazol-2-yl)-1,3-dioxolan-2-yl]propylsulfanyl]ethyl]carbamate;2-chloro-1-(2-methylquinolin-6-yl)ethanone;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[2-(1,3-oxazol-2-yl)-1,3-dioxolan-2-yl]propylsulfanyl]propanoic acid

C80H94ClN13O15S3 — CID 165067659

About 4-[(2R)-2-amino-2-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]ethyl]sulfanyl-1-(1,3-oxazol-2-yl)butan-1-one;tert-butyl N-[(1R)-1-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-2-[3-[2-(1,3-oxazol-2-yl)-1,3-dioxolan-2-yl]propylsulfanyl]ethyl]carbamate;2-chloro-1-(2-methylquinolin-6-yl)ethanone;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[2-(1,3-oxazol-2-yl)-1,3-dioxolan-2-yl]propylsulfanyl]propanoic acid

4-[(2R)-2-amino-2-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]ethyl]sulfanyl-1-(1,3-oxazol-2-yl)butan-1-one;tert-butyl N-[(1R)-1-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-2-[3-[2-(1,3-oxazol-2-yl)-1,3-dioxolan-2-yl]propylsulfanyl]ethyl]carbamate;2-chloro-1-(2-methylquinolin-6-yl)ethanone;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[2-(1,3-oxazol-2-yl)-1,3-dioxolan-2-yl]propylsulfanyl]propanoic acid (PubChem CID 165067659) has the molecular formula C80H94ClN13O15S3 and a molecular weight of 1609.36 g/mol. Its IUPAC name is 4-[(2R)-2-amino-2-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]ethyl]sulfanyl-1-(1,3-oxazol-2-yl)butan-1-one;tert-butyl N-[(1R)-1-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-2-[3-[2-(1,3-oxazol-2-yl)-1,3-dioxolan-2-yl]propylsulfanyl]ethyl]carbamate;2-chloro-1-(2-methylquinolin-6-yl)ethanone;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[2-(1,3-oxazol-2-yl)-1,3-dioxolan-2-yl]propylsulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 4-[(2R)-2-amino-2-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]ethyl]sulfanyl-1-(1,3-oxazol-2-yl)butan-1-one;tert-butyl N-[(1R)-1-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-2-[3-[2-(1,3-oxazol-2-yl)-1,3-dioxolan-2-yl]propylsulfanyl]ethyl]carbamate;2-chloro-1-(2-methylquinolin-6-yl)ethanone;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[2-(1,3-oxazol-2-yl)-1,3-dioxolan-2-yl]propylsulfanyl]propanoic acid
• PubChem CID: 165067659
• Molecular Formula: C80H94ClN13O15S3
• Molecular Weight: 1609.36 g/mol
• Exact Mass: 1607.58
• IUPAC Name: 4-[(2R)-2-amino-2-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]ethyl]sulfanyl-1-(1,3-oxazol-2-yl)butan-1-one;tert-butyl N-[(1R)-1-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-2-[3-[2-(1,3-oxazol-2-yl)-1,3-dioxolan-2-yl]propylsulfanyl]ethyl]carbamate;2-chloro-1-(2-methylquinolin-6-yl)ethanone;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[2-(1,3-oxazol-2-yl)-1,3-dioxolan-2-yl]propylsulfanyl]propanoic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H](CSCCCC1(c2ncco2)OCCO1)C(=O)O.Cc1ccc2cc(-c3cnc([C@@H](N)CSCCCC(=O)c4ncco4)[nH]3)ccc2n1.Cc1ccc2cc(-c3cnc([C@H](CSCCCC4(c5ncco5)OCCO4)NC(=O)OC(C)(C)C)[nH]3)ccc2n1.Cc1ccc2cc(C(=O)CCl)ccc2n1
• InChI: InChI=1S/C29H35N5O5S.C22H23N5O2S.C17H26N2O7S.C12H10ClNO/c1-19-6-7-20-16-21(8-9-22(20)32-19)23-17-31-25(33-23)24(34-27(35)39-28(2,3)4)18-40-15-5-10-29(37-13-14-38-29)26-30-11-12-36-26;1-14-4-5-15-11-16(6-7-18(15)26-14)19-12-25-21(27-19)17(23)13-30-10-2-3-20(28)22-24-8-9-29-22;1-16(2,3)26-15(22)19-12(13(20)21)11-27-10-4-5-17(24-8-9-25-17)14-18-6-7-23-14;1-8-2-3-9-6-10(12(15)7-13)4-5-11(9)14-8/h6-9,11-12,16-17,24H,5,10,13-15,18H2,1-4H3,(H,31,33)(H,34,35);4-9,11-12,17H,2-3,10,13,23H2,1H3,(H,25,27);6-7,12H,4-5,8-11H2,1-3H3,(H,19,22)(H,20,21);2-6H,7H2,1H3/t24-;17-;12-;/m000./s1
• InChIKey: SFVKVSBAELQESD-XSYWUNQOSA-N
• XLogP: 15.55
• TPSA: 385.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 30
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1609.36
LogP ≤ 5	15.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-amino-2-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]ethyl]sulfanyl-1-(1,3-oxazol-2-yl)butan-1-one;tert-butyl N-[(1R)-1-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-2-[3-[2-(1,3-oxazol-2-yl)-1,3-dioxolan-2-yl]propylsulfanyl]ethyl]carbamate;2-chloro-1-(2-methylquinolin-6-yl)ethanone;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[2-(1,3-oxazol-2-yl)-1,3-dioxolan-2-yl]propylsulfanyl]propanoic acid?

The IUPAC name of 4-[(2R)-2-amino-2-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]ethyl]sulfanyl-1-(1,3-oxazol-2-yl)butan-1-one;tert-butyl N-[(1R)-1-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-2-[3-[2-(1,3-oxazol-2-yl)-1,3-dioxolan-2-yl]propylsulfanyl]ethyl]carbamate;2-chloro-1-(2-methylquinolin-6-yl)ethanone;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[2-(1,3-oxazol-2-yl)-1,3-dioxolan-2-yl]propylsulfanyl]propanoic acid (CID 165067659) is 4-[(2R)-2-amino-2-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]ethyl]sulfanyl-1-(1,3-oxazol-2-yl)butan-1-one;tert-butyl N-[(1R)-1-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-2-[3-[2-(1,3-oxazol-2-yl)-1,3-dioxolan-2-yl]propylsulfanyl]ethyl]carbamate;2-chloro-1-(2-methylquinolin-6-yl)ethanone;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[2-(1,3-oxazol-2-yl)-1,3-dioxolan-2-yl]propylsulfanyl]propanoic acid.

What is the SMILES notation for 4-[(2R)-2-amino-2-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]ethyl]sulfanyl-1-(1,3-oxazol-2-yl)butan-1-one;tert-butyl N-[(1R)-1-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-2-[3-[2-(1,3-oxazol-2-yl)-1,3-dioxolan-2-yl]propylsulfanyl]ethyl]carbamate;2-chloro-1-(2-methylquinolin-6-yl)ethanone;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[2-(1,3-oxazol-2-yl)-1,3-dioxolan-2-yl]propylsulfanyl]propanoic acid?

The canonical SMILES for 4-[(2R)-2-amino-2-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]ethyl]sulfanyl-1-(1,3-oxazol-2-yl)butan-1-one;tert-butyl N-[(1R)-1-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-2-[3-[2-(1,3-oxazol-2-yl)-1,3-dioxolan-2-yl]propylsulfanyl]ethyl]carbamate;2-chloro-1-(2-methylquinolin-6-yl)ethanone;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[2-(1,3-oxazol-2-yl)-1,3-dioxolan-2-yl]propylsulfanyl]propanoic acid is CC(C)(C)OC(=O)N[C@@H](CSCCCC1(c2ncco2)OCCO1)C(=O)O.Cc1ccc2cc(-c3cnc([C@@H](N)CSCCCC(=O)c4ncco4)[nH]3)ccc2n1.Cc1ccc2cc(-c3cnc([C@H](CSCCCC4(c5ncco5)OCCO4)NC(=O)OC(C)(C)C)[nH]3)ccc2n1.Cc1ccc2cc(C(=O)CCl)ccc2n1.

What is the InChIKey of 4-[(2R)-2-amino-2-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]ethyl]sulfanyl-1-(1,3-oxazol-2-yl)butan-1-one;tert-butyl N-[(1R)-1-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-2-[3-[2-(1,3-oxazol-2-yl)-1,3-dioxolan-2-yl]propylsulfanyl]ethyl]carbamate;2-chloro-1-(2-methylquinolin-6-yl)ethanone;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[2-(1,3-oxazol-2-yl)-1,3-dioxolan-2-yl]propylsulfanyl]propanoic acid?

The InChIKey is SFVKVSBAELQESD-XSYWUNQOSA-N. The full InChI is InChI=1S/C29H35N5O5S.C22H23N5O2S.C17H26N2O7S.C12H10ClNO/c1-19-6-7-20-16-21(8-9-22(20)32-19)23-17-31-25(33-23)24(34-27(35)39-28(2,3)4)18-40-15-5-10-29(37-13-14-38-29)26-30-11-12-36-26;1-14-4-5-15-11-16(6-7-18(15)26-14)19-12-25-21(27-19)17(23)13-30-10-2-3-20(28)22-24-8-9-29-22;1-16(2,3)26-15(22)19-12(13(20)21)11-27-10-4-5-17(24-8-9-25-17)14-18-6-7-23-14;1-8-2-3-9-6-10(12(15)7-13)4-5-11(9)14-8/h6-9,11-12,16-17,24H,5,10,13-15,18H2,1-4H3,(H,31,33)(H,34,35);4-9,11-12,17H,2-3,10,13,23H2,1H3,(H,25,27);6-7,12H,4-5,8-11H2,1-3H3,(H,19,22)(H,20,21);2-6H,7H2,1H3/t24-;17-;12-;/m000./s1.

What are the key properties of 4-[(2R)-2-amino-2-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]ethyl]sulfanyl-1-(1,3-oxazol-2-yl)butan-1-one;tert-butyl N-[(1R)-1-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-2-[3-[2-(1,3-oxazol-2-yl)-1,3-dioxolan-2-yl]propylsulfanyl]ethyl]carbamate;2-chloro-1-(2-methylquinolin-6-yl)ethanone;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[2-(1,3-oxazol-2-yl)-1,3-dioxolan-2-yl]propylsulfanyl]propanoic acid?

4-[(2R)-2-amino-2-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]ethyl]sulfanyl-1-(1,3-oxazol-2-yl)butan-1-one;tert-butyl N-[(1R)-1-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-2-[3-[2-(1,3-oxazol-2-yl)-1,3-dioxolan-2-yl]propylsulfanyl]ethyl]carbamate;2-chloro-1-(2-methylquinolin-6-yl)ethanone;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[2-(1,3-oxazol-2-yl)-1,3-dioxolan-2-yl]propylsulfanyl]propanoic acid has a molecular weight of 1609.36 g/mol, XLogP of 15.55, 30 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R)-2-amino-2-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]ethyl]sulfanyl-1-(1,3-oxazol-2-yl)butan-1-one;tert-butyl N-[(1R)-1-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-2-[3-[2-(1,3-oxazol-2-yl)-1,3-dioxolan-2-yl]propylsulfanyl]ethyl]carbamate;2-chloro-1-(2-methylquinolin-6-yl)ethanone;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[2-(1,3-oxazol-2-yl)-1,3-dioxolan-2-yl]propylsulfanyl]propanoic acid is sourced from PubChem (CID 165067659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).