methyl (7R)-7-[[(2S)-2-[[10-[[(1R)-2-[[(7S)-2-acetyl-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-phenylethyl]amino]-10-oxodecanoyl]amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C44H52N6O9S2 — CID 58590064

About methyl (7R)-7-[[(2S)-2-[[10-[[(1R)-2-[[(7S)-2-acetyl-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-phenylethyl]amino]-10-oxodecanoyl]amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

methyl (7R)-7-[[(2S)-2-[[10-[[(1R)-2-[[(7S)-2-acetyl-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-phenylethyl]amino]-10-oxodecanoyl]amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 58590064) has the molecular formula C44H52N6O9S2 and a molecular weight of 873.07 g/mol. Its IUPAC name is methyl (7R)-7-[[(2S)-2-[[10-[[(1R)-2-[[(7S)-2-acetyl-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-phenylethyl]amino]-10-oxodecanoyl]amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: methyl (7R)-7-[[(2S)-2-[[10-[[(1R)-2-[[(7S)-2-acetyl-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-phenylethyl]amino]-10-oxodecanoyl]amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 58590064
• Molecular Formula: C44H52N6O9S2
• Molecular Weight: 873.07 g/mol
• Exact Mass: 872.32
• IUPAC Name: methyl (7R)-7-[[(2S)-2-[[10-[[(1R)-2-[[(7S)-2-acetyl-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-phenylethyl]amino]-10-oxodecanoyl]amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COC(=O)C1=C(C)CSC2[C@H](NC(=O)[C@@H](NC(=O)CCCCCCCCC(=O)N[C@@H](C(=O)N[C@H]3C(=O)N4C(C(C)=O)=C(C)CSC34)c3ccccc3)c3ccccc3)C(=O)N12
• InChI: InChI=1S/C44H52N6O9S2/c1-25-23-60-42-34(40(56)49(42)36(25)27(3)51)47-38(54)32(28-17-11-9-12-18-28)45-30(52)21-15-7-5-6-8-16-22-31(53)46-33(29-19-13-10-14-20-29)39(55)48-35-41(57)50-37(44(58)59-4)26(2)24-61-43(35)50/h9-14,17-20,32-35,42-43H,5-8,15-16,21-24H2,1-4H3,(H,45,52)(H,46,53)(H,47,54)(H,48,55)/t32-,33+,34+,35-,42?,43?/m1/s1
• InChIKey: SQKMHKSUZIHDNM-ZGLNVAGVSA-N
• XLogP: 3.93
• TPSA: 200.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.07
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (7R)-7-[[(2S)-2-[[10-[[(1R)-2-[[(7S)-2-acetyl-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-phenylethyl]amino]-10-oxodecanoyl]amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of methyl (7R)-7-[[(2S)-2-[[10-[[(1R)-2-[[(7S)-2-acetyl-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-phenylethyl]amino]-10-oxodecanoyl]amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 58590064) is methyl (7R)-7-[[(2S)-2-[[10-[[(1R)-2-[[(7S)-2-acetyl-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-phenylethyl]amino]-10-oxodecanoyl]amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for methyl (7R)-7-[[(2S)-2-[[10-[[(1R)-2-[[(7S)-2-acetyl-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-phenylethyl]amino]-10-oxodecanoyl]amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for methyl (7R)-7-[[(2S)-2-[[10-[[(1R)-2-[[(7S)-2-acetyl-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-phenylethyl]amino]-10-oxodecanoyl]amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COC(=O)C1=C(C)CSC2[C@H](NC(=O)[C@@H](NC(=O)CCCCCCCCC(=O)N[C@@H](C(=O)N[C@H]3C(=O)N4C(C(C)=O)=C(C)CSC34)c3ccccc3)c3ccccc3)C(=O)N12.

What is the InChIKey of methyl (7R)-7-[[(2S)-2-[[10-[[(1R)-2-[[(7S)-2-acetyl-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-phenylethyl]amino]-10-oxodecanoyl]amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is SQKMHKSUZIHDNM-ZGLNVAGVSA-N. The full InChI is InChI=1S/C44H52N6O9S2/c1-25-23-60-42-34(40(56)49(42)36(25)27(3)51)47-38(54)32(28-17-11-9-12-18-28)45-30(52)21-15-7-5-6-8-16-22-31(53)46-33(29-19-13-10-14-20-29)39(55)48-35-41(57)50-37(44(58)59-4)26(2)24-61-43(35)50/h9-14,17-20,32-35,42-43H,5-8,15-16,21-24H2,1-4H3,(H,45,52)(H,46,53)(H,47,54)(H,48,55)/t32-,33+,34+,35-,42?,43?/m1/s1.

What are the key properties of methyl (7R)-7-[[(2S)-2-[[10-[[(1R)-2-[[(7S)-2-acetyl-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-phenylethyl]amino]-10-oxodecanoyl]amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

methyl (7R)-7-[[(2S)-2-[[10-[[(1R)-2-[[(7S)-2-acetyl-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-phenylethyl]amino]-10-oxodecanoyl]amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 873.07 g/mol, XLogP of 3.93, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7R)-7-[[(2S)-2-[[10-[[(1R)-2-[[(7S)-2-acetyl-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-phenylethyl]amino]-10-oxodecanoyl]amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 58590064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).