(2S,5R)-6-[[2-(5-acetyl-2,4-dioxopyrimidin-1-yl)-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C22H22N4O7S — CID 70639072

IUPAC(2S,5R)-6-[[2-(5-acetyl-2,4-dioxopyrimidin-1-yl)-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC(=O)c1cn(C(C(=O)NC2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H22N4O7S/c1-10(27)12-9-25(21(33)24-16(12)28)14(11-7-5-4-6-8-11)17(29)23-13-18(30)26-15(20(31)32)22(2,3)34-19(13)26/h4-9,13-15,19H,1-3H3,(H,23,29)(H,31,32)(H,24,28,33)/t13?,14?,15-,19+/m0/s1
InChIKeyHAPZENQQZJNMLJ-CALVRSAPSA-N
MW486.51 g/mol
LogP-0.04
Rot. Bonds6

About (2S,5R)-6-[[2-(5-acetyl-2,4-dioxopyrimidin-1-yl)-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R)-6-[[2-(5-acetyl-2,4-dioxopyrimidin-1-yl)-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 70639072) has the molecular formula C22H22N4O7S and a molecular weight of 486.51 g/mol. Its IUPAC name is (2S,5R)-6-[[2-(5-acetyl-2,4-dioxopyrimidin-1-yl)-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-6-[[2-(5-acetyl-2,4-dioxopyrimidin-1-yl)-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID70639072
Molecular FormulaC22H22N4O7S
Molecular Weight486.51 g/mol
Exact Mass486.12
IUPAC Name(2S,5R)-6-[[2-(5-acetyl-2,4-dioxopyrimidin-1-yl)-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC(=O)c1cn(C(C(=O)NC2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H22N4O7S/c1-10(27)12-9-25(21(33)24-16(12)28)14(11-7-5-4-6-8-11)17(29)23-13-18(30)26-15(20(31)32)22(2,3)34-19(13)26/h4-9,13-15,19H,1-3H3,(H,23,29)(H,31,32)(H,24,28,33)/t13?,14?,15-,19+/m0/s1
InChIKeyHAPZENQQZJNMLJ-CALVRSAPSA-N
XLogP-0.04
TPSA158.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S,5R)-6-[[2-(5-acetyl-2,4-dioxopyrimidin-1-yl)-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,5R,6S)-3,3-dimethyl-7-oxo-6-[[(2S)-3-oxo-2-phenylbutanoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 95401049
(2S,5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 23566
(5S,6S)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 16760290
(2R,5R,6R)-6-[[(2S)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 40540704
(2R,5R,6R)-6-[(2-carboxy-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 6093236
6-[(2-carboxy-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 2560
(2R,5R,6R)-6-[[(2R)-2-carboxy-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 6347536
(2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;azane
CID 135354239
(2S,5R,6R)-3,3-dimethyl-6-[[(2R)-2-(methylideneamino)-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 6713928
(2S,5R,6R)-3,3-dimethyl-6-[[(2R)-2-(2-methylprop-2-enoylamino)-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 10054550
(2R,5R,6S)-3,3-dimethyl-7-oxo-6-[[(2R)-2-phenyl-2-(5-propan-2-yl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 98558888
6-[[2-[(2-amino-2-phenylacetyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 10096771

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-6-[[2-(5-acetyl-2,4-dioxopyrimidin-1-yl)-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R)-6-[[2-(5-acetyl-2,4-dioxopyrimidin-1-yl)-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 70639072) is (2S,5R)-6-[[2-(5-acetyl-2,4-dioxopyrimidin-1-yl)-2-phenylacetyl]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)-6-[[2-(5-acetyl-2,4-dioxopyrimidin-1-yl)-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R)-6-[[2-(5-acetyl-2,4-dioxopyrimidin-1-yl)-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC(=O)c1cn(C(C(=O)NC2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of (2S,5R)-6-[[2-(5-acetyl-2,4-dioxopyrimidin-1-yl)-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is HAPZENQQZJNMLJ-CALVRSAPSA-N. The full InChI is InChI=1S/C22H22N4O7S/c1-10(27)12-9-25(21(33)24-16(12)28)14(11-7-5-4-6-8-11)17(29)23-13-18(30)26-15(20(31)32)22(2,3)34-19(13)26/h4-9,13-15,19H,1-3H3,(H,23,29)(H,31,32)(H,24,28,33)/t13?,14?,15-,19+/m0/s1.
What are the key properties of (2S,5R)-6-[[2-(5-acetyl-2,4-dioxopyrimidin-1-yl)-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R)-6-[[2-(5-acetyl-2,4-dioxopyrimidin-1-yl)-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 486.51 g/mol, XLogP of -0.04, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-6-[[2-(5-acetyl-2,4-dioxopyrimidin-1-yl)-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 70639072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).