(2S,5R,6S)-6-[[(Z)-4-chloro-3-methyl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C16H19Cl4N3O6S — CID 88661785

IUPAC(2S,5R,6S)-6-[[(Z)-4-chloro-3-methyl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC/C(=C/Cl)C(NC(=O)OCC(Cl)(Cl)Cl)C(=O)N[C@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIInChI=1S/C16H19Cl4N3O6S/c1-6(4-17)7(22-14(28)29-5-16(18,19)20)10(24)21-8-11(25)23-9(13(26)27)15(2,3)30-12(8)23/h4,7-9,12H,5H2,1-3H3,(H,21,24)(H,22,28)(H,26,27)/b6-4-/t7?,8-,9-,12+/m0/s1
InChIKeyRBZRSXCSBWOYDK-RXBCSRGDSA-N
MW523.22 g/mol
LogP2.23
Rot. Bonds6

About (2S,5R,6S)-6-[[(Z)-4-chloro-3-methyl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6S)-6-[[(Z)-4-chloro-3-methyl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 88661785) has the molecular formula C16H19Cl4N3O6S and a molecular weight of 523.22 g/mol. Its IUPAC name is (2S,5R,6S)-6-[[(Z)-4-chloro-3-methyl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6S)-6-[[(Z)-4-chloro-3-methyl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID88661785
Molecular FormulaC16H19Cl4N3O6S
Molecular Weight523.22 g/mol
Exact Mass520.97
IUPAC Name(2S,5R,6S)-6-[[(Z)-4-chloro-3-methyl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC/C(=C/Cl)C(NC(=O)OCC(Cl)(Cl)Cl)C(=O)N[C@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIInChI=1S/C16H19Cl4N3O6S/c1-6(4-17)7(22-14(28)29-5-16(18,19)20)10(24)21-8-11(25)23-9(13(26)27)15(2,3)30-12(8)23/h4,7-9,12H,5H2,1-3H3,(H,21,24)(H,22,28)(H,26,27)/b6-4-/t7?,8-,9-,12+/m0/s1
InChIKeyRBZRSXCSBWOYDK-RXBCSRGDSA-N
XLogP2.23
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.22
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (2S,5R,6S)-6-[[(Z)-4-chloro-3-methyl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Related Compounds

(2S,5R,6S)-3,3-dimethyl-7-oxo-6-[[(E)-2-(2,2,2-trichloroethoxycarbonylamino)pent-3-enoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70435139
(2R,5R,6R)-6-[[(2R)-2-ethoxypropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 7281076
(2S,5R)-3,3-dimethyl-7-oxo-6-[(2-sulfinylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88828750
(2S,5R,6R)-3,3-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 57175698
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22822014
2,2,2-trichloroethyl (2S,5S,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70594015
(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-[(4-methoxy-4-oxobutanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 108797573
(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
(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
(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
methyl (Z)-4-chloro-3-methyl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoate
CID 88661603

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6S)-6-[[(Z)-4-chloro-3-methyl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6S)-6-[[(Z)-4-chloro-3-methyl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 88661785) is (2S,5R,6S)-6-[[(Z)-4-chloro-3-methyl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoyl]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,6S)-6-[[(Z)-4-chloro-3-methyl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6S)-6-[[(Z)-4-chloro-3-methyl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is C/C(=C/Cl)C(NC(=O)OCC(Cl)(Cl)Cl)C(=O)N[C@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O.
What is the InChIKey of (2S,5R,6S)-6-[[(Z)-4-chloro-3-methyl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is RBZRSXCSBWOYDK-RXBCSRGDSA-N. The full InChI is InChI=1S/C16H19Cl4N3O6S/c1-6(4-17)7(22-14(28)29-5-16(18,19)20)10(24)21-8-11(25)23-9(13(26)27)15(2,3)30-12(8)23/h4,7-9,12H,5H2,1-3H3,(H,21,24)(H,22,28)(H,26,27)/b6-4-/t7?,8-,9-,12+/m0/s1.
What are the key properties of (2S,5R,6S)-6-[[(Z)-4-chloro-3-methyl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6S)-6-[[(Z)-4-chloro-3-methyl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 523.22 g/mol, XLogP of 2.23, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6S)-6-[[(Z)-4-chloro-3-methyl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 88661785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).