(4S,5R,6S)-4-(1-cyclohexyloxycarbonyloxypropyl)-6-[(1R)-1-hydroxyethyl]-3-imidazo[5,1-b][1,3]thiazol-2-yl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C25H31N3O7S — CID 154482647

IUPAC(4S,5R,6S)-4-(1-cyclohexyloxycarbonyloxypropyl)-6-[(1R)-1-hydroxyethyl]-3-imidazo[5,1-b][1,3]thiazol-2-yl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCCC(OC(=O)OC1CCCCC1)[C@@]1(C)C(c2cn3cncc3s2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]21
InChIInChI=1S/C25H31N3O7S/c1-4-16(35-24(33)34-14-8-6-5-7-9-14)25(3)19(15-11-27-12-26-10-17(27)36-15)20(23(31)32)28-21(25)18(13(2)29)22(28)30/h10-14,16,18,21,29H,4-9H2,1-3H3,(H,31,32)/t13-,16?,18-,21-,25+/m1/s1
InChIKeyNFOQGVIOLGMELC-RKBOQISRSA-N
MW517.60 g/mol
LogP3.68
Rot. Bonds7

About (4S,5R,6S)-4-(1-cyclohexyloxycarbonyloxypropyl)-6-[(1R)-1-hydroxyethyl]-3-imidazo[5,1-b][1,3]thiazol-2-yl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4S,5R,6S)-4-(1-cyclohexyloxycarbonyloxypropyl)-6-[(1R)-1-hydroxyethyl]-3-imidazo[5,1-b][1,3]thiazol-2-yl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 154482647) has the molecular formula C25H31N3O7S and a molecular weight of 517.60 g/mol. Its IUPAC name is (4S,5R,6S)-4-(1-cyclohexyloxycarbonyloxypropyl)-6-[(1R)-1-hydroxyethyl]-3-imidazo[5,1-b][1,3]thiazol-2-yl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4S,5R,6S)-4-(1-cyclohexyloxycarbonyloxypropyl)-6-[(1R)-1-hydroxyethyl]-3-imidazo[5,1-b][1,3]thiazol-2-yl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID154482647
Molecular FormulaC25H31N3O7S
Molecular Weight517.60 g/mol
Exact Mass517.19
IUPAC Name(4S,5R,6S)-4-(1-cyclohexyloxycarbonyloxypropyl)-6-[(1R)-1-hydroxyethyl]-3-imidazo[5,1-b][1,3]thiazol-2-yl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCCC(OC(=O)OC1CCCCC1)[C@@]1(C)C(c2cn3cncc3s2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]21
InChIInChI=1S/C25H31N3O7S/c1-4-16(35-24(33)34-14-8-6-5-7-9-14)25(3)19(15-11-27-12-26-10-17(27)36-15)20(23(31)32)28-21(25)18(13(2)29)22(28)30/h10-14,16,18,21,29H,4-9H2,1-3H3,(H,31,32)/t13-,16?,18-,21-,25+/m1/s1
InChIKeyNFOQGVIOLGMELC-RKBOQISRSA-N
XLogP3.68
TPSA130.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.60
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (4S,5R,6S)-4-(1-cyclohexyloxycarbonyloxypropyl)-6-[(1R)-1-hydroxyethyl]-3-imidazo[5,1-b][1,3]thiazol-2-yl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-4-(1-cyclohexyloxycarbonyloxypropyl)-6-[(1R)-1-hydroxyethyl]-3-imidazo[5,1-b][1,3]thiazol-2-yl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4S,5R,6S)-4-(1-cyclohexyloxycarbonyloxypropyl)-6-[(1R)-1-hydroxyethyl]-3-imidazo[5,1-b][1,3]thiazol-2-yl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 154482647) is (4S,5R,6S)-4-(1-cyclohexyloxycarbonyloxypropyl)-6-[(1R)-1-hydroxyethyl]-3-imidazo[5,1-b][1,3]thiazol-2-yl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (4S,5R,6S)-4-(1-cyclohexyloxycarbonyloxypropyl)-6-[(1R)-1-hydroxyethyl]-3-imidazo[5,1-b][1,3]thiazol-2-yl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4S,5R,6S)-4-(1-cyclohexyloxycarbonyloxypropyl)-6-[(1R)-1-hydroxyethyl]-3-imidazo[5,1-b][1,3]thiazol-2-yl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CCC(OC(=O)OC1CCCCC1)[C@@]1(C)C(c2cn3cncc3s2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]21.
What is the InChIKey of (4S,5R,6S)-4-(1-cyclohexyloxycarbonyloxypropyl)-6-[(1R)-1-hydroxyethyl]-3-imidazo[5,1-b][1,3]thiazol-2-yl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is NFOQGVIOLGMELC-RKBOQISRSA-N. The full InChI is InChI=1S/C25H31N3O7S/c1-4-16(35-24(33)34-14-8-6-5-7-9-14)25(3)19(15-11-27-12-26-10-17(27)36-15)20(23(31)32)28-21(25)18(13(2)29)22(28)30/h10-14,16,18,21,29H,4-9H2,1-3H3,(H,31,32)/t13-,16?,18-,21-,25+/m1/s1.
What are the key properties of (4S,5R,6S)-4-(1-cyclohexyloxycarbonyloxypropyl)-6-[(1R)-1-hydroxyethyl]-3-imidazo[5,1-b][1,3]thiazol-2-yl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4S,5R,6S)-4-(1-cyclohexyloxycarbonyloxypropyl)-6-[(1R)-1-hydroxyethyl]-3-imidazo[5,1-b][1,3]thiazol-2-yl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 517.60 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-4-(1-cyclohexyloxycarbonyloxypropyl)-6-[(1R)-1-hydroxyethyl]-3-imidazo[5,1-b][1,3]thiazol-2-yl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 154482647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).