2-methylheptan-2-amine;(6R,7R)-3-[(E)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C29H38N4O4S2 — CID 11505116

About 2-methylheptan-2-amine;(6R,7R)-3-[(E)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

2-methylheptan-2-amine;(6R,7R)-3-[(E)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 11505116) has the molecular formula C29H38N4O4S2 and a molecular weight of 570.78 g/mol. Its IUPAC name is 2-methylheptan-2-amine;(6R,7R)-3-[(E)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-methylheptan-2-amine;(6R,7R)-3-[(E)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 11505116
• Molecular Formula: C29H38N4O4S2
• Molecular Weight: 570.78 g/mol
• Exact Mass: 570.23
• IUPAC Name: 2-methylheptan-2-amine;(6R,7R)-3-[(E)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCCCCC(C)(C)N.Cc1ncsc1/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1
• InChI: InChI=1S/C21H19N3O4S2.C8H19N/c1-12-15(30-11-22-12)8-7-14-10-29-20-17(19(26)24(20)18(14)21(27)28)23-16(25)9-13-5-3-2-4-6-13;1-4-5-6-7-8(2,3)9/h2-8,11,17,20H,9-10H2,1H3,(H,23,25)(H,27,28);4-7,9H2,1-3H3/b8-7+;/t17-,20-;/m1./s1
• InChIKey: UFLGTEHDWGFLCM-KJGCPVNBSA-N
• XLogP: 4.75
• TPSA: 125.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.78
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylheptan-2-amine;(6R,7R)-3-[(E)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 2-methylheptan-2-amine;(6R,7R)-3-[(E)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 11505116) is 2-methylheptan-2-amine;(6R,7R)-3-[(E)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 2-methylheptan-2-amine;(6R,7R)-3-[(E)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 2-methylheptan-2-amine;(6R,7R)-3-[(E)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCCCCC(C)(C)N.Cc1ncsc1/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1.

What is the InChIKey of 2-methylheptan-2-amine;(6R,7R)-3-[(E)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is UFLGTEHDWGFLCM-KJGCPVNBSA-N. The full InChI is InChI=1S/C21H19N3O4S2.C8H19N/c1-12-15(30-11-22-12)8-7-14-10-29-20-17(19(26)24(20)18(14)21(27)28)23-16(25)9-13-5-3-2-4-6-13;1-4-5-6-7-8(2,3)9/h2-8,11,17,20H,9-10H2,1H3,(H,23,25)(H,27,28);4-7,9H2,1-3H3/b8-7+;/t17-,20-;/m1./s1.

What are the key properties of 2-methylheptan-2-amine;(6R,7R)-3-[(E)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

2-methylheptan-2-amine;(6R,7R)-3-[(E)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 570.78 g/mol, XLogP of 4.75, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylheptan-2-amine;(6R,7R)-3-[(E)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 11505116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).