bis([2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate);bis([2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S,3S)-2-amino-3-methylpentanoate)

C68H84N12O12S4 — CID 160729061

About bis([2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate);bis([2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S,3S)-2-amino-3-methylpentanoate)

bis([2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate);bis([2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S,3S)-2-amino-3-methylpentanoate) (PubChem CID 160729061) has the molecular formula C68H84N12O12S4 and a molecular weight of 1389.76 g/mol. Its IUPAC name is bis([2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate);bis([2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S,3S)-2-amino-3-methylpentanoate).

Molecular Properties

• Compound Name: bis([2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate);bis([2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S,3S)-2-amino-3-methylpentanoate)
• PubChem CID: 160729061
• Molecular Formula: C68H84N12O12S4
• Molecular Weight: 1389.76 g/mol
• Exact Mass: 1388.52
• IUPAC Name: bis([2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate);bis([2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S,3S)-2-amino-3-methylpentanoate)
• SMILES: CC[C@H](C)[C@H](N)C(=O)Oc1ccccc1C(=O)Nc1ncc(C)s1.CC[C@H](C)[C@H](N)C(=O)Oc1ccccc1C(=O)Nc1ncc(C)s1.Cc1cnc(NC(=O)c2ccccc2OC(=O)[C@@H](N)C(C)(C)C)s1.Cc1cnc(NC(=O)c2ccccc2OC(=O)[C@@H](N)C(C)(C)C)s1
• InChI: InChI=1S/4C17H21N3O3S/c2*1-10-9-19-16(24-10)20-14(21)11-7-5-6-8-12(11)23-15(22)13(18)17(2,3)4;2*1-4-10(2)14(18)16(22)23-13-8-6-5-7-12(13)15(21)20-17-19-9-11(3)24-17/h2*5-9,13H,18H2,1-4H3,(H,19,20,21);2*5-10,14H,4,18H2,1-3H3,(H,19,20,21)/t2*13-;2*10-,14-/m1100/s1
• InChIKey: RUBYOABRSOTKEW-SXFJYNRWSA-N
• XLogP: 11.93
• TPSA: 377.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1389.76
LogP ≤ 5	11.93
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis([2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate);bis([2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S,3S)-2-amino-3-methylpentanoate)?

The IUPAC name of bis([2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate);bis([2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S,3S)-2-amino-3-methylpentanoate) (CID 160729061) is bis([2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate);bis([2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S,3S)-2-amino-3-methylpentanoate).

What is the SMILES notation for bis([2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate);bis([2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S,3S)-2-amino-3-methylpentanoate)?

The canonical SMILES for bis([2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate);bis([2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S,3S)-2-amino-3-methylpentanoate) is CC[C@H](C)[C@H](N)C(=O)Oc1ccccc1C(=O)Nc1ncc(C)s1.CC[C@H](C)[C@H](N)C(=O)Oc1ccccc1C(=O)Nc1ncc(C)s1.Cc1cnc(NC(=O)c2ccccc2OC(=O)[C@@H](N)C(C)(C)C)s1.Cc1cnc(NC(=O)c2ccccc2OC(=O)[C@@H](N)C(C)(C)C)s1.

What is the InChIKey of bis([2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate);bis([2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S,3S)-2-amino-3-methylpentanoate)?

The InChIKey is RUBYOABRSOTKEW-SXFJYNRWSA-N. The full InChI is InChI=1S/4C17H21N3O3S/c2*1-10-9-19-16(24-10)20-14(21)11-7-5-6-8-12(11)23-15(22)13(18)17(2,3)4;2*1-4-10(2)14(18)16(22)23-13-8-6-5-7-12(13)15(21)20-17-19-9-11(3)24-17/h2*5-9,13H,18H2,1-4H3,(H,19,20,21);2*5-10,14H,4,18H2,1-3H3,(H,19,20,21)/t2*13-;2*10-,14-/m1100/s1.

What are the key properties of bis([2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate);bis([2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S,3S)-2-amino-3-methylpentanoate)?

bis([2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate);bis([2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S,3S)-2-amino-3-methylpentanoate) has a molecular weight of 1389.76 g/mol, XLogP of 11.93, 20 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for bis([2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate);bis([2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S,3S)-2-amino-3-methylpentanoate) is sourced from PubChem (CID 160729061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).