benzyl (2S,5R,6R)-6-amino-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C28H32N6O7S2 — CID 70378569

IUPACbenzyl (2S,5R,6R)-6-amino-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCCN1CCN(C(=O)NC(C(=O)N[C@]2(N)C(=O)N3[C@@H](C(=O)OCc4ccccc4)C(C)(C)S[C@@H]32)c2cccs2)C(=O)C1=O
InChIInChI=1S/C28H32N6O7S2/c1-4-32-12-13-33(22(37)21(32)36)26(40)30-18(17-11-8-14-42-17)20(35)31-28(29)24(39)34-19(27(2,3)43-25(28)34)23(38)41-15-16-9-6-5-7-10-16/h5-11,14,18-19,25H,4,12-13,15,29H2,1-3H3,(H,30,40)(H,31,35)/t18?,19-,25+,28+/m0/s1
InChIKeyKJOSLJUPHXQVEM-WLTLVXGESA-N
MW628.73 g/mol
LogP0.77
Rot. Bonds8

About benzyl (2S,5R,6R)-6-amino-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzyl (2S,5R,6R)-6-amino-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70378569) has the molecular formula C28H32N6O7S2 and a molecular weight of 628.73 g/mol. Its IUPAC name is benzyl (2S,5R,6R)-6-amino-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,5R,6R)-6-amino-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID70378569
Molecular FormulaC28H32N6O7S2
Molecular Weight628.73 g/mol
Exact Mass628.18
IUPAC Namebenzyl (2S,5R,6R)-6-amino-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCCN1CCN(C(=O)NC(C(=O)N[C@]2(N)C(=O)N3[C@@H](C(=O)OCc4ccccc4)C(C)(C)S[C@@H]32)c2cccs2)C(=O)C1=O
InChIInChI=1S/C28H32N6O7S2/c1-4-32-12-13-33(22(37)21(32)36)26(40)30-18(17-11-8-14-42-17)20(35)31-28(29)24(39)34-19(27(2,3)43-25(28)34)23(38)41-15-16-9-6-5-7-10-16/h5-11,14,18-19,25H,4,12-13,15,29H2,1-3H3,(H,30,40)(H,31,35)/t18?,19-,25+,28+/m0/s1
InChIKeyKJOSLJUPHXQVEM-WLTLVXGESA-N
XLogP0.77
TPSA171.45 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.73
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze benzyl (2S,5R,6R)-6-amino-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5R,6R)-6-amino-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzyl (2S,5R,6R)-6-amino-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70378569) is benzyl (2S,5R,6R)-6-amino-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzyl (2S,5R,6R)-6-amino-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzyl (2S,5R,6R)-6-amino-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CCN1CCN(C(=O)NC(C(=O)N[C@]2(N)C(=O)N3[C@@H](C(=O)OCc4ccccc4)C(C)(C)S[C@@H]32)c2cccs2)C(=O)C1=O.
What is the InChIKey of benzyl (2S,5R,6R)-6-amino-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is KJOSLJUPHXQVEM-WLTLVXGESA-N. The full InChI is InChI=1S/C28H32N6O7S2/c1-4-32-12-13-33(22(37)21(32)36)26(40)30-18(17-11-8-14-42-17)20(35)31-28(29)24(39)34-19(27(2,3)43-25(28)34)23(38)41-15-16-9-6-5-7-10-16/h5-11,14,18-19,25H,4,12-13,15,29H2,1-3H3,(H,30,40)(H,31,35)/t18?,19-,25+,28+/m0/s1.
What are the key properties of benzyl (2S,5R,6R)-6-amino-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzyl (2S,5R,6R)-6-amino-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 628.73 g/mol, XLogP of 0.77, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,5R,6R)-6-amino-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70378569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).