prop-2-enyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(5R)-6-oxo-6-prop-2-enoxy-5-(prop-2-enoxycarbonylamino)hexanoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C24H33N3O8S — CID 15518084

IUPACprop-2-enyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(5R)-6-oxo-6-prop-2-enoxy-5-(prop-2-enoxycarbonylamino)hexanoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC=CCOC(=O)N[C@H](CCCC(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)OCC=C)C(=O)OCC=C
InChIInChI=1S/C24H33N3O8S/c1-6-12-33-21(30)15(25-23(32)35-14-8-3)10-9-11-16(28)26-17-19(29)27-18(22(31)34-13-7-2)24(4,5)36-20(17)27/h6-8,15,17-18,20H,1-3,9-14H2,4-5H3,(H,25,32)(H,26,28)/t15-,17-,18+,20-/m1/s1
InChIKeyQSMSLWTYBFLCIC-PHXBYCTMSA-N
MW523.61 g/mol
LogP1.44
Rot. Bonds14

About prop-2-enyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(5R)-6-oxo-6-prop-2-enoxy-5-(prop-2-enoxycarbonylamino)hexanoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

prop-2-enyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(5R)-6-oxo-6-prop-2-enoxy-5-(prop-2-enoxycarbonylamino)hexanoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 15518084) has the molecular formula C24H33N3O8S and a molecular weight of 523.61 g/mol. Its IUPAC name is prop-2-enyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(5R)-6-oxo-6-prop-2-enoxy-5-(prop-2-enoxycarbonylamino)hexanoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(5R)-6-oxo-6-prop-2-enoxy-5-(prop-2-enoxycarbonylamino)hexanoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID15518084
Molecular FormulaC24H33N3O8S
Molecular Weight523.61 g/mol
Exact Mass523.20
IUPAC Nameprop-2-enyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(5R)-6-oxo-6-prop-2-enoxy-5-(prop-2-enoxycarbonylamino)hexanoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC=CCOC(=O)N[C@H](CCCC(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)OCC=C)C(=O)OCC=C
InChIInChI=1S/C24H33N3O8S/c1-6-12-33-21(30)15(25-23(32)35-14-8-3)10-9-11-16(28)26-17-19(29)27-18(22(31)34-13-7-2)24(4,5)36-20(17)27/h6-8,15,17-18,20H,1-3,9-14H2,4-5H3,(H,25,32)(H,26,28)/t15-,17-,18+,20-/m1/s1
InChIKeyQSMSLWTYBFLCIC-PHXBYCTMSA-N
XLogP1.44
TPSA140.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.61
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze prop-2-enyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(5R)-6-oxo-6-prop-2-enoxy-5-(prop-2-enoxycarbonylamino)hexanoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Related Compounds

prop-2-enyl (5R,6R)-3,3-dimethyl-7-oxo-6-[(3-oxo-3-prop-2-enoxypropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 67785403
(2S,5R,6R)-6-[(5-amino-5-carboxypentanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 10044005
(2R,5S,6R)-6-[[(6R)-6-[(2-aminoacetyl)amino]-6-carboxyhexanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 46936797
(2S,5R,6R)-6-[(4-methoxy-4-oxobutanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 108797573
chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13277548
methyl 3,3-dimethyl-7-oxo-6-(3-phenylpropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 20534611
(4-nitrophenyl)methyl (2S,5R,6R)-3,3-dimethyl-6-[[(5R)-6-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methoxycarbonylamino]-6-oxohexanoyl]amino]-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 100913841
methyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70367326
2-oxopropyl 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 3730404
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-N-prop-2-enyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
CID 165367095
benzyl (2S,5R)-3,3-dimethyl-7-oxo-6-(phenylmethoxycarbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70566665
prop-2-enyl (2S,5R,6R)-6-[(1S)-1-hydroxy-2-(4-methoxycarbonylphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70348179

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(5R)-6-oxo-6-prop-2-enoxy-5-(prop-2-enoxycarbonylamino)hexanoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of prop-2-enyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(5R)-6-oxo-6-prop-2-enoxy-5-(prop-2-enoxycarbonylamino)hexanoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 15518084) is prop-2-enyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(5R)-6-oxo-6-prop-2-enoxy-5-(prop-2-enoxycarbonylamino)hexanoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for prop-2-enyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(5R)-6-oxo-6-prop-2-enoxy-5-(prop-2-enoxycarbonylamino)hexanoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for prop-2-enyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(5R)-6-oxo-6-prop-2-enoxy-5-(prop-2-enoxycarbonylamino)hexanoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is C=CCOC(=O)N[C@H](CCCC(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)OCC=C)C(=O)OCC=C.
What is the InChIKey of prop-2-enyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(5R)-6-oxo-6-prop-2-enoxy-5-(prop-2-enoxycarbonylamino)hexanoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is QSMSLWTYBFLCIC-PHXBYCTMSA-N. The full InChI is InChI=1S/C24H33N3O8S/c1-6-12-33-21(30)15(25-23(32)35-14-8-3)10-9-11-16(28)26-17-19(29)27-18(22(31)34-13-7-2)24(4,5)36-20(17)27/h6-8,15,17-18,20H,1-3,9-14H2,4-5H3,(H,25,32)(H,26,28)/t15-,17-,18+,20-/m1/s1.
What are the key properties of prop-2-enyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(5R)-6-oxo-6-prop-2-enoxy-5-(prop-2-enoxycarbonylamino)hexanoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
prop-2-enyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(5R)-6-oxo-6-prop-2-enoxy-5-(prop-2-enoxycarbonylamino)hexanoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 523.61 g/mol, XLogP of 1.44, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(5R)-6-oxo-6-prop-2-enoxy-5-(prop-2-enoxycarbonylamino)hexanoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 15518084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).