tert-butyl N-[(2S)-1-(4-nitrophenyl)-3-oxopentan-2-yl]carbamate;methyl N-[(2S)-1-[[(1S)-2-(4-aminophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;methyl N-[(2S)-1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine

C83H85N13O15S6 — CID 167533546

About tert-butyl N-[(2S)-1-(4-nitrophenyl)-3-oxopentan-2-yl]carbamate;methyl N-[(2S)-1-[[(1S)-2-(4-aminophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;methyl N-[(2S)-1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine

tert-butyl N-[(2S)-1-(4-nitrophenyl)-3-oxopentan-2-yl]carbamate;methyl N-[(2S)-1-[[(1S)-2-(4-aminophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;methyl N-[(2S)-1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine (PubChem CID 167533546) has the molecular formula C83H85N13O15S6 and a molecular weight of 1697.07 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(4-nitrophenyl)-3-oxopentan-2-yl]carbamate;methyl N-[(2S)-1-[[(1S)-2-(4-aminophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;methyl N-[(2S)-1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-(4-nitrophenyl)-3-oxopentan-2-yl]carbamate;methyl N-[(2S)-1-[[(1S)-2-(4-aminophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;methyl N-[(2S)-1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine
• PubChem CID: 167533546
• Molecular Formula: C83H85N13O15S6
• Molecular Weight: 1697.07 g/mol
• Exact Mass: 1695.46
• IUPAC Name: tert-butyl N-[(2S)-1-(4-nitrophenyl)-3-oxopentan-2-yl]carbamate;methyl N-[(2S)-1-[[(1S)-2-(4-aminophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;methyl N-[(2S)-1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine
• SMILES: CCC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OC(C)(C)C.COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(N)cc1)c1csc(-c2cccs2)n1.COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1csc(-c2cccs2)n1.N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1csc(-c2cccs2)n1
• InChI: InChI=1S/C26H24N4O5S2.C26H26N4O3S2.C16H22N2O5.C15H13N3O2S2/c1-35-26(32)29-21(15-17-6-3-2-4-7-17)24(31)27-20(14-18-9-11-19(12-10-18)30(33)34)22-16-37-25(28-22)23-8-5-13-36-23;1-33-26(32)30-21(15-17-6-3-2-4-7-17)24(31)28-20(14-18-9-11-19(27)12-10-18)22-16-35-25(29-22)23-8-5-13-34-23;1-5-14(19)13(17-15(20)23-16(2,3)4)10-11-6-8-12(9-7-11)18(21)22;16-12(8-10-3-5-11(6-4-10)18(19)20)13-9-22-15(17-13)14-2-1-7-21-14/h2-13,16,20-21H,14-15H2,1H3,(H,27,31)(H,29,32);2-13,16,20-21H,14-15,27H2,1H3,(H,28,31)(H,30,32);6-9,13H,5,10H2,1-4H3,(H,17,20);1-7,9,12H,8,16H2/t2*20-,21-;13-;12-/m0000/s1
• InChIKey: AHARLYGGGKTWMA-UUQRGQSQSA-N
• XLogP: 17.00
• TPSA: 410.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 26
• Rotatable Bonds: 30
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1697.07
LogP ≤ 5	17.00
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(4-nitrophenyl)-3-oxopentan-2-yl]carbamate;methyl N-[(2S)-1-[[(1S)-2-(4-aminophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;methyl N-[(2S)-1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine?

The IUPAC name of tert-butyl N-[(2S)-1-(4-nitrophenyl)-3-oxopentan-2-yl]carbamate;methyl N-[(2S)-1-[[(1S)-2-(4-aminophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;methyl N-[(2S)-1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine (CID 167533546) is tert-butyl N-[(2S)-1-(4-nitrophenyl)-3-oxopentan-2-yl]carbamate;methyl N-[(2S)-1-[[(1S)-2-(4-aminophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;methyl N-[(2S)-1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine.

What is the SMILES notation for tert-butyl N-[(2S)-1-(4-nitrophenyl)-3-oxopentan-2-yl]carbamate;methyl N-[(2S)-1-[[(1S)-2-(4-aminophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;methyl N-[(2S)-1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine?

The canonical SMILES for tert-butyl N-[(2S)-1-(4-nitrophenyl)-3-oxopentan-2-yl]carbamate;methyl N-[(2S)-1-[[(1S)-2-(4-aminophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;methyl N-[(2S)-1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine is CCC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OC(C)(C)C.COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(N)cc1)c1csc(-c2cccs2)n1.COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1csc(-c2cccs2)n1.N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1csc(-c2cccs2)n1.

What is the InChIKey of tert-butyl N-[(2S)-1-(4-nitrophenyl)-3-oxopentan-2-yl]carbamate;methyl N-[(2S)-1-[[(1S)-2-(4-aminophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;methyl N-[(2S)-1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine?

The InChIKey is AHARLYGGGKTWMA-UUQRGQSQSA-N. The full InChI is InChI=1S/C26H24N4O5S2.C26H26N4O3S2.C16H22N2O5.C15H13N3O2S2/c1-35-26(32)29-21(15-17-6-3-2-4-7-17)24(31)27-20(14-18-9-11-19(12-10-18)30(33)34)22-16-37-25(28-22)23-8-5-13-36-23;1-33-26(32)30-21(15-17-6-3-2-4-7-17)24(31)28-20(14-18-9-11-19(27)12-10-18)22-16-35-25(29-22)23-8-5-13-34-23;1-5-14(19)13(17-15(20)23-16(2,3)4)10-11-6-8-12(9-7-11)18(21)22;16-12(8-10-3-5-11(6-4-10)18(19)20)13-9-22-15(17-13)14-2-1-7-21-14/h2-13,16,20-21H,14-15H2,1H3,(H,27,31)(H,29,32);2-13,16,20-21H,14-15,27H2,1H3,(H,28,31)(H,30,32);6-9,13H,5,10H2,1-4H3,(H,17,20);1-7,9,12H,8,16H2/t2*20-,21-;13-;12-/m0000/s1.

What are the key properties of tert-butyl N-[(2S)-1-(4-nitrophenyl)-3-oxopentan-2-yl]carbamate;methyl N-[(2S)-1-[[(1S)-2-(4-aminophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;methyl N-[(2S)-1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine?

tert-butyl N-[(2S)-1-(4-nitrophenyl)-3-oxopentan-2-yl]carbamate;methyl N-[(2S)-1-[[(1S)-2-(4-aminophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;methyl N-[(2S)-1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine has a molecular weight of 1697.07 g/mol, XLogP of 17.00, 30 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-(4-nitrophenyl)-3-oxopentan-2-yl]carbamate;methyl N-[(2S)-1-[[(1S)-2-(4-aminophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;methyl N-[(2S)-1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine is sourced from PubChem (CID 167533546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).