methyl N-[(2R)-1-[[(1R)-2-(4-aminophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;methyl N-[(2R)-1-[[(1R)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C52H50N8O8S4 — CID 157203434

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

methyl N-[(2R)-1-[[(1R)-2-(4-aminophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;methyl N-[(2R)-1-[[(1R)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 157203434) has the molecular formula C52H50N8O8S4 and a molecular weight of 1043.29 g/mol. Its IUPAC name is methyl N-[(2R)-1-[[(1R)-2-(4-aminophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;methyl N-[(2R)-1-[[(1R)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2R)-1-[[(1R)-2-(4-aminophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;methyl N-[(2R)-1-[[(1R)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 157203434
• Molecular Formula: C52H50N8O8S4
• Molecular Weight: 1043.29 g/mol
• Exact Mass: 1042.26
• IUPAC Name: methyl N-[(2R)-1-[[(1R)-2-(4-aminophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;methyl N-[(2R)-1-[[(1R)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: 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
• InChI: InChI=1S/C26H24N4O5S2.C26H26N4O3S2/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/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)/t2*20-,21-/m11/s1
• InChIKey: ARBKNAAZMWHVPU-SWKLIOKISA-N
• XLogP: 9.97
• TPSA: 229.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.29
LogP ≤ 5	9.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', '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 methyl N-[(2R)-1-[[(1R)-2-(4-aminophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;methyl N-[(2R)-1-[[(1R)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of methyl N-[(2R)-1-[[(1R)-2-(4-aminophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;methyl N-[(2R)-1-[[(1R)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 157203434) is methyl N-[(2R)-1-[[(1R)-2-(4-aminophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;methyl N-[(2R)-1-[[(1R)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2R)-1-[[(1R)-2-(4-aminophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;methyl N-[(2R)-1-[[(1R)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is 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.

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

The InChIKey is ARBKNAAZMWHVPU-SWKLIOKISA-N. The full InChI is InChI=1S/C26H24N4O5S2.C26H26N4O3S2/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/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)/t2*20-,21-/m11/s1.

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

methyl N-[(2R)-1-[[(1R)-2-(4-aminophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;methyl N-[(2R)-1-[[(1R)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 1043.29 g/mol, XLogP of 9.97, 19 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2R)-1-[[(1R)-2-(4-aminophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;methyl N-[(2R)-1-[[(1R)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 157203434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).