(6R)-3-(carbamoyloxymethyl)-4-[[[1-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-2-methylpropan-2-yl]-diphenylsilyl]oxyamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C40H45N7O10SSi — CID 88661472

IUPAC(6R)-3-(carbamoyloxymethyl)-4-[[[1-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-2-methylpropan-2-yl]-diphenylsilyl]oxyamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCN1CCN(C(=O)NC(C(=O)NCC(C)(C)[Si](ONC2S[C@@H]3CC(=O)N3C(C(=O)O)=C2COC(N)=O)(c2ccccc2)c2ccccc2)c2ccccc2)C(=O)C1=O
InChIInChI=1S/C40H45N7O10SSi/c1-4-45-20-21-46(36(51)35(45)50)39(55)43-31(25-14-8-5-9-15-25)33(49)42-24-40(2,3)59(26-16-10-6-11-17-26,27-18-12-7-13-19-27)57-44-34-28(23-56-38(41)54)32(37(52)53)47-29(48)22-30(47)58-34/h5-19,30-31,34,44H,4,20-24H2,1-3H3,(H2,41,54)(H,42,49)(H,43,55)(H,52,53)/t30-,31?,34?/m1/s1
InChIKeyHVNYQDJPRAOQOX-XZPRLUBYSA-N
MW843.99 g/mol
LogP1.37
Rot. Bonds15

About (6R)-3-(carbamoyloxymethyl)-4-[[[1-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-2-methylpropan-2-yl]-diphenylsilyl]oxyamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-(carbamoyloxymethyl)-4-[[[1-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-2-methylpropan-2-yl]-diphenylsilyl]oxyamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88661472) has the molecular formula C40H45N7O10SSi and a molecular weight of 843.99 g/mol. Its IUPAC name is (6R)-3-(carbamoyloxymethyl)-4-[[[1-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-2-methylpropan-2-yl]-diphenylsilyl]oxyamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-3-(carbamoyloxymethyl)-4-[[[1-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-2-methylpropan-2-yl]-diphenylsilyl]oxyamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID88661472
Molecular FormulaC40H45N7O10SSi
Molecular Weight843.99 g/mol
Exact Mass843.27
IUPAC Name(6R)-3-(carbamoyloxymethyl)-4-[[[1-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-2-methylpropan-2-yl]-diphenylsilyl]oxyamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCN1CCN(C(=O)NC(C(=O)NCC(C)(C)[Si](ONC2S[C@@H]3CC(=O)N3C(C(=O)O)=C2COC(N)=O)(c2ccccc2)c2ccccc2)c2ccccc2)C(=O)C1=O
InChIInChI=1S/C40H45N7O10SSi/c1-4-45-20-21-46(36(51)35(45)50)39(55)43-31(25-14-8-5-9-15-25)33(49)42-24-40(2,3)59(26-16-10-6-11-17-26,27-18-12-7-13-19-27)57-44-34-28(23-56-38(41)54)32(37(52)53)47-29(48)22-30(47)58-34/h5-19,30-31,34,44H,4,20-24H2,1-3H3,(H2,41,54)(H,42,49)(H,43,55)(H,52,53)/t30-,31?,34?/m1/s1
InChIKeyHVNYQDJPRAOQOX-XZPRLUBYSA-N
XLogP1.37
TPSA230.01 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.99
LogP ≤ 51.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (6R)-3-(carbamoyloxymethyl)-4-[[[1-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-2-methylpropan-2-yl]-diphenylsilyl]oxyamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-3-(carbamoyloxymethyl)-4-[[[1-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-2-methylpropan-2-yl]-diphenylsilyl]oxyamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R)-3-(carbamoyloxymethyl)-4-[[[1-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-2-methylpropan-2-yl]-diphenylsilyl]oxyamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88661472) is (6R)-3-(carbamoyloxymethyl)-4-[[[1-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-2-methylpropan-2-yl]-diphenylsilyl]oxyamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R)-3-(carbamoyloxymethyl)-4-[[[1-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-2-methylpropan-2-yl]-diphenylsilyl]oxyamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R)-3-(carbamoyloxymethyl)-4-[[[1-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-2-methylpropan-2-yl]-diphenylsilyl]oxyamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCN1CCN(C(=O)NC(C(=O)NCC(C)(C)[Si](ONC2S[C@@H]3CC(=O)N3C(C(=O)O)=C2COC(N)=O)(c2ccccc2)c2ccccc2)c2ccccc2)C(=O)C1=O.
What is the InChIKey of (6R)-3-(carbamoyloxymethyl)-4-[[[1-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-2-methylpropan-2-yl]-diphenylsilyl]oxyamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is HVNYQDJPRAOQOX-XZPRLUBYSA-N. The full InChI is InChI=1S/C40H45N7O10SSi/c1-4-45-20-21-46(36(51)35(45)50)39(55)43-31(25-14-8-5-9-15-25)33(49)42-24-40(2,3)59(26-16-10-6-11-17-26,27-18-12-7-13-19-27)57-44-34-28(23-56-38(41)54)32(37(52)53)47-29(48)22-30(47)58-34/h5-19,30-31,34,44H,4,20-24H2,1-3H3,(H2,41,54)(H,42,49)(H,43,55)(H,52,53)/t30-,31?,34?/m1/s1.
What are the key properties of (6R)-3-(carbamoyloxymethyl)-4-[[[1-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-2-methylpropan-2-yl]-diphenylsilyl]oxyamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R)-3-(carbamoyloxymethyl)-4-[[[1-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-2-methylpropan-2-yl]-diphenylsilyl]oxyamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 843.99 g/mol, XLogP of 1.37, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-(carbamoyloxymethyl)-4-[[[1-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-2-methylpropan-2-yl]-diphenylsilyl]oxyamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88661472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).