(2S,5R,6R)-6-[[2-(carbamoylamino)-2-phenylacetyl]-[10-[[2-(carbamoylamino)-2-phenylacetyl]-[(2S,5R,6R)-3,3-dimethyl-7-oxo-2-[(3-oxo-1H-2-benzofuran-1-yl)oxycarbonyl]-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-10-oxodecanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C52H58N8O14S2 — CID 54049225

About (2S,5R,6R)-6-[[2-(carbamoylamino)-2-phenylacetyl]-[10-[[2-(carbamoylamino)-2-phenylacetyl]-[(2S,5R,6R)-3,3-dimethyl-7-oxo-2-[(3-oxo-1H-2-benzofuran-1-yl)oxycarbonyl]-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-10-oxodecanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-6-[[2-(carbamoylamino)-2-phenylacetyl]-[10-[[2-(carbamoylamino)-2-phenylacetyl]-[(2S,5R,6R)-3,3-dimethyl-7-oxo-2-[(3-oxo-1H-2-benzofuran-1-yl)oxycarbonyl]-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-10-oxodecanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 54049225) has the molecular formula C52H58N8O14S2 and a molecular weight of 1083.21 g/mol. Its IUPAC name is (2S,5R,6R)-6-[[2-(carbamoylamino)-2-phenylacetyl]-[10-[[2-(carbamoylamino)-2-phenylacetyl]-[(2S,5R,6R)-3,3-dimethyl-7-oxo-2-[(3-oxo-1H-2-benzofuran-1-yl)oxycarbonyl]-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-10-oxodecanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R,6R)-6-[[2-(carbamoylamino)-2-phenylacetyl]-[10-[[2-(carbamoylamino)-2-phenylacetyl]-[(2S,5R,6R)-3,3-dimethyl-7-oxo-2-[(3-oxo-1H-2-benzofuran-1-yl)oxycarbonyl]-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-10-oxodecanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 54049225
• Molecular Formula: C52H58N8O14S2
• Molecular Weight: 1083.21 g/mol
• Exact Mass: 1082.35
• IUPAC Name: (2S,5R,6R)-6-[[2-(carbamoylamino)-2-phenylacetyl]-[10-[[2-(carbamoylamino)-2-phenylacetyl]-[(2S,5R,6R)-3,3-dimethyl-7-oxo-2-[(3-oxo-1H-2-benzofuran-1-yl)oxycarbonyl]-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-10-oxodecanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CC1(C)S[C@@H]2[C@H](N(C(=O)CCCCCCCCC(=O)N(C(=O)C(NC(N)=O)c3ccccc3)[C@@H]3C(=O)N4[C@@H]3SC(C)(C)[C@@H]4C(=O)OC3OC(=O)c4ccccc43)C(=O)C(NC(N)=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
• InChI: InChI=1S/C52H58N8O14S2/c1-51(2)37(45(67)68)59-41(65)35(43(59)75-51)57(39(63)33(55-49(53)71)27-19-11-9-12-20-27)31(61)25-15-7-5-6-8-16-26-32(62)58(40(64)34(56-50(54)72)28-21-13-10-14-22-28)36-42(66)60-38(52(3,4)76-44(36)60)47(70)74-48-30-24-18-17-23-29(30)46(69)73-48/h9-14,17-24,33-38,43-44,48H,5-8,15-16,25-26H2,1-4H3,(H,67,68)(H3,53,55,71)(H3,54,56,72)/t33?,34?,35-,36-,37+,38+,43-,44-,48?/m1/s1
• InChIKey: LRSFKSDFNVRRCH-ZZSTYQRNSA-N
• XLogP: 4.00
• TPSA: 315.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1083.21
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[[2-(carbamoylamino)-2-phenylacetyl]-[10-[[2-(carbamoylamino)-2-phenylacetyl]-[(2S,5R,6R)-3,3-dimethyl-7-oxo-2-[(3-oxo-1H-2-benzofuran-1-yl)oxycarbonyl]-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-10-oxodecanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of (2S,5R,6R)-6-[[2-(carbamoylamino)-2-phenylacetyl]-[10-[[2-(carbamoylamino)-2-phenylacetyl]-[(2S,5R,6R)-3,3-dimethyl-7-oxo-2-[(3-oxo-1H-2-benzofuran-1-yl)oxycarbonyl]-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-10-oxodecanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 54049225) is (2S,5R,6R)-6-[[2-(carbamoylamino)-2-phenylacetyl]-[10-[[2-(carbamoylamino)-2-phenylacetyl]-[(2S,5R,6R)-3,3-dimethyl-7-oxo-2-[(3-oxo-1H-2-benzofuran-1-yl)oxycarbonyl]-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-10-oxodecanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for (2S,5R,6R)-6-[[2-(carbamoylamino)-2-phenylacetyl]-[10-[[2-(carbamoylamino)-2-phenylacetyl]-[(2S,5R,6R)-3,3-dimethyl-7-oxo-2-[(3-oxo-1H-2-benzofuran-1-yl)oxycarbonyl]-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-10-oxodecanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for (2S,5R,6R)-6-[[2-(carbamoylamino)-2-phenylacetyl]-[10-[[2-(carbamoylamino)-2-phenylacetyl]-[(2S,5R,6R)-3,3-dimethyl-7-oxo-2-[(3-oxo-1H-2-benzofuran-1-yl)oxycarbonyl]-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-10-oxodecanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@@H]2[C@H](N(C(=O)CCCCCCCCC(=O)N(C(=O)C(NC(N)=O)c3ccccc3)[C@@H]3C(=O)N4[C@@H]3SC(C)(C)[C@@H]4C(=O)OC3OC(=O)c4ccccc43)C(=O)C(NC(N)=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O.

What is the InChIKey of (2S,5R,6R)-6-[[2-(carbamoylamino)-2-phenylacetyl]-[10-[[2-(carbamoylamino)-2-phenylacetyl]-[(2S,5R,6R)-3,3-dimethyl-7-oxo-2-[(3-oxo-1H-2-benzofuran-1-yl)oxycarbonyl]-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-10-oxodecanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is LRSFKSDFNVRRCH-ZZSTYQRNSA-N. The full InChI is InChI=1S/C52H58N8O14S2/c1-51(2)37(45(67)68)59-41(65)35(43(59)75-51)57(39(63)33(55-49(53)71)27-19-11-9-12-20-27)31(61)25-15-7-5-6-8-16-26-32(62)58(40(64)34(56-50(54)72)28-21-13-10-14-22-28)36-42(66)60-38(52(3,4)76-44(36)60)47(70)74-48-30-24-18-17-23-29(30)46(69)73-48/h9-14,17-24,33-38,43-44,48H,5-8,15-16,25-26H2,1-4H3,(H,67,68)(H3,53,55,71)(H3,54,56,72)/t33?,34?,35-,36-,37+,38+,43-,44-,48?/m1/s1.

What are the key properties of (2S,5R,6R)-6-[[2-(carbamoylamino)-2-phenylacetyl]-[10-[[2-(carbamoylamino)-2-phenylacetyl]-[(2S,5R,6R)-3,3-dimethyl-7-oxo-2-[(3-oxo-1H-2-benzofuran-1-yl)oxycarbonyl]-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-10-oxodecanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

(2S,5R,6R)-6-[[2-(carbamoylamino)-2-phenylacetyl]-[10-[[2-(carbamoylamino)-2-phenylacetyl]-[(2S,5R,6R)-3,3-dimethyl-7-oxo-2-[(3-oxo-1H-2-benzofuran-1-yl)oxycarbonyl]-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-10-oxodecanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 1083.21 g/mol, XLogP of 4.00, 20 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6R)-6-[[2-(carbamoylamino)-2-phenylacetyl]-[10-[[2-(carbamoylamino)-2-phenylacetyl]-[(2S,5R,6R)-3,3-dimethyl-7-oxo-2-[(3-oxo-1H-2-benzofuran-1-yl)oxycarbonyl]-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-10-oxodecanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 54049225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).